2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate

C88H108Br3ClN14O13 — CID 159830248

IUPAC2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate
SMILESCN(CCO)c1ccc2c(=O)[nH]c(C3CC3)nc2c1.CNCCO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3cc(N(C)CCO)ccc23)CC1.COc1ccccc1C1CCNCC1.N.Nc1cc(Br)ccc1C(=O)O.O.O=C(Cl)C1CC1.O=c1[nH]c(C2CC2)nc2cc(Br)ccc12.O=c1oc(C2CC2)nc2cc(Br)ccc12
InChIInChI=1S/C26H32N4O2.C14H17N3O2.C12H17NO.C11H9BrN2O.C11H8BrNO2.C7H6BrNO2.C4H5ClO.C3H9NO.H3N.H2O/c1-29(15-16-31)20-9-10-22-23(17-20)27-25(19-7-8-19)28-26(22)30-13-11-18(12-14-30)21-5-3-4-6-24(21)32-2;1-17(6-7-18)10-4-5-11-12(8-10)15-13(9-2-3-9)16-14(11)19;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-7-3-4-8-9(5-7)13-10(6-1-2-6)14-11(8)15;12-7-3-4-8-9(5-7)13-10(6-1-2-6)15-11(8)14;8-4-1-2-5(7(10)11)6(9)3-4;5-4(6)3-1-2-3;1-4-2-3-5;;/h3-6,9-10,17-19,31H,7-8,11-16H2,1-2H3;4-5,8-9,18H,2-3,6-7H2,1H3,(H,15,16,19);2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,13,14,15);3-6H,1-2H2;1-3H,9H2,(H,10,11);3H,1-2H2;4-5H,2-3H2,1H3;1H3;1H2
InChIKeyFONVPPFNMQPTQX-UHFFFAOYSA-N
MW1845.08 g/mol
LogP14.54
Rot. Bonds19

About 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate

2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate (PubChem CID 159830248) has the molecular formula C88H108Br3ClN14O13 and a molecular weight of 1845.08 g/mol. Its IUPAC name is 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate.

Molecular Properties

Compound Name2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate
PubChem CID159830248
Molecular FormulaC88H108Br3ClN14O13
Molecular Weight1845.08 g/mol
Exact Mass1840.55
IUPAC Name2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate
SMILESCN(CCO)c1ccc2c(=O)[nH]c(C3CC3)nc2c1.CNCCO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3cc(N(C)CCO)ccc23)CC1.COc1ccccc1C1CCNCC1.N.Nc1cc(Br)ccc1C(=O)O.O.O=C(Cl)C1CC1.O=c1[nH]c(C2CC2)nc2cc(Br)ccc12.O=c1oc(C2CC2)nc2cc(Br)ccc12
InChIInChI=1S/C26H32N4O2.C14H17N3O2.C12H17NO.C11H9BrN2O.C11H8BrNO2.C7H6BrNO2.C4H5ClO.C3H9NO.H3N.H2O/c1-29(15-16-31)20-9-10-22-23(17-20)27-25(19-7-8-19)28-26(22)30-13-11-18(12-14-30)21-5-3-4-6-24(21)32-2;1-17(6-7-18)10-4-5-11-12(8-10)15-13(9-2-3-9)16-14(11)19;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-7-3-4-8-9(5-7)13-10(6-1-2-6)14-11(8)15;12-7-3-4-8-9(5-7)13-10(6-1-2-6)15-11(8)14;8-4-1-2-5(7(10)11)6(9)3-4;5-4(6)3-1-2-3;1-4-2-3-5;;/h3-6,9-10,17-19,31H,7-8,11-16H2,1-2H3;4-5,8-9,18H,2-3,6-7H2,1H3,(H,15,16,19);2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,13,14,15);3-6H,1-2H2;1-3H,9H2,(H,10,11);3H,1-2H2;4-5H,2-3H2,1H3;1H3;1H2
InChIKeyFONVPPFNMQPTQX-UHFFFAOYSA-N
XLogP14.54
TPSA420.20 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.08
LogP ≤ 514.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate with MolForge

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Related Compounds

CID 157096848
CID 157096848
2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate
CID 157885576
6-amino-3-bromo-2-fluorobenzoic acid;2-amino-6-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-5-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-5-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-5-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;2-fluoro-6-nitrobenzoic acid;methane;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
CID 158182880
2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-4H-3,1-benzoxazin-4-ol;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
CID 158599683
2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
CID 159247960
CID 159481830
CID 159481830
CID 159481831
CID 159481831
2-amino-6-bromobenzoic acid;azane;5-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;5-bromo-2-cyclopropyl-3H-quinazolin-4-one;tert-butyl-chloro-dimethylsilane;cyclopropanecarbonyl chloride;2-cyclopropyl-5-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-5-amine;2-cyclopropyl-5-[methyl(propyl)amino]-3H-quinazolin-4-one;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate;hydrochloride
CID 160583923
CID 161506212
CID 161506212
2-Amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-1,4-dihydroquinazolin-4-ol;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
CID 163694811

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate?
The IUPAC name of 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate (CID 159830248) is 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate.
What is the SMILES notation for 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate?
The canonical SMILES for 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate is CN(CCO)c1ccc2c(=O)[nH]c(C3CC3)nc2c1.CNCCO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3cc(N(C)CCO)ccc23)CC1.COc1ccccc1C1CCNCC1.N.Nc1cc(Br)ccc1C(=O)O.O.O=C(Cl)C1CC1.O=c1[nH]c(C2CC2)nc2cc(Br)ccc12.O=c1oc(C2CC2)nc2cc(Br)ccc12.
What is the InChIKey of 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate?
The InChIKey is FONVPPFNMQPTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.C14H17N3O2.C12H17NO.C11H9BrN2O.C11H8BrNO2.C7H6BrNO2.C4H5ClO.C3H9NO.H3N.H2O/c1-29(15-16-31)20-9-10-22-23(17-20)27-25(19-7-8-19)28-26(22)30-13-11-18(12-14-30)21-5-3-4-6-24(21)32-2;1-17(6-7-18)10-4-5-11-12(8-10)15-13(9-2-3-9)16-14(11)19;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-7-3-4-8-9(5-7)13-10(6-1-2-6)14-11(8)15;12-7-3-4-8-9(5-7)13-10(6-1-2-6)15-11(8)14;8-4-1-2-5(7(10)11)6(9)3-4;5-4(6)3-1-2-3;1-4-2-3-5;;/h3-6,9-10,17-19,31H,7-8,11-16H2,1-2H3;4-5,8-9,18H,2-3,6-7H2,1H3,(H,15,16,19);2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,13,14,15);3-6H,1-2H2;1-3H,9H2,(H,10,11);3H,1-2H2;4-5H,2-3H2,1H3;1H3;1H2.
What are the key properties of 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate?
2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate has a molecular weight of 1845.08 g/mol, XLogP of 14.54, 19 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate is sourced from PubChem (CID 159830248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).