1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine

C91H122BrClFN21O15 — CID 157204273

IUPAC1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine
SMILESC.C1CNCCN1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)ncc2OC)c1.COCCBr.COCCN1CCN(c2ccc(N)cc2)CC1.COCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H32N6O3.C14H12ClN3O3.C13H19N3O3.C13H21N3O.C10H13N3O2.C6H4FNO2.C4H10N2.C3H7BrO.CH4/c1-4-13-32-14-16-33(17-15-32)22-11-9-20(10-12-22)30-27-28-19-24(35-3)26(31-27)36-23-8-6-7-21(18-23)29-25(34)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-19-11-10-14-6-8-15(9-7-14)12-2-4-13(5-3-12)16(17)18;1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;7-5-1-3-6(4-2-5)8(9)10;1-2-6-4-3-5-1;1-5-3-2-4;/h5-12,18-19H,2,4,13-17H2,1,3H3,(H,29,34)(H,28,30,31);3-8H,1H2,2H3,(H,17,19);2-5H,6-11H2,1H3;2-5H,6-11,14H2,1H3;1-4,11H,5-8H2;1-4H;5-6H,1-4H2;2-3H2,1H3;1H4
InChIKeyARDXFMGNRPPKAB-UHFFFAOYSA-N
MW1884.46 g/mol
LogP13.71
Rot. Bonds29

About 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine

1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine (PubChem CID 157204273) has the molecular formula C91H122BrClFN21O15 and a molecular weight of 1884.46 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine
PubChem CID157204273
Molecular FormulaC91H122BrClFN21O15
Molecular Weight1884.46 g/mol
Exact Mass1881.83
IUPAC Name1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine
SMILESC.C1CNCCN1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)ncc2OC)c1.COCCBr.COCCN1CCN(c2ccc(N)cc2)CC1.COCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H32N6O3.C14H12ClN3O3.C13H19N3O3.C13H21N3O.C10H13N3O2.C6H4FNO2.C4H10N2.C3H7BrO.CH4/c1-4-13-32-14-16-33(17-15-32)22-11-9-20(10-12-22)30-27-28-19-24(35-3)26(31-27)36-23-8-6-7-21(18-23)29-25(34)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-19-11-10-14-6-8-15(9-7-14)12-2-4-13(5-3-12)16(17)18;1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;7-5-1-3-6(4-2-5)8(9)10;1-2-6-4-3-5-1;1-5-3-2-4;/h5-12,18-19H,2,4,13-17H2,1,3H3,(H,29,34)(H,28,30,31);3-8H,1H2,2H3,(H,17,19);2-5H,6-11H2,1H3;2-5H,6-11,14H2,1H3;1-4,11H,5-8H2;1-4H;5-6H,1-4H2;2-3H2,1H3;1H4
InChIKeyARDXFMGNRPPKAB-UHFFFAOYSA-N
XLogP13.71
TPSA400.61 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001884.46
LogP ≤ 513.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine?
The IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine (CID 157204273) is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine.
What is the SMILES notation for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine?
The canonical SMILES for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine is C.C1CNCCN1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)ncc2OC)c1.COCCBr.COCCN1CCN(c2ccc(N)cc2)CC1.COCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine?
The InChIKey is ARDXFMGNRPPKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3.C14H12ClN3O3.C13H19N3O3.C13H21N3O.C10H13N3O2.C6H4FNO2.C4H10N2.C3H7BrO.CH4/c1-4-13-32-14-16-33(17-15-32)22-11-9-20(10-12-22)30-27-28-19-24(35-3)26(31-27)36-23-8-6-7-21(18-23)29-25(34)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-19-11-10-14-6-8-15(9-7-14)12-2-4-13(5-3-12)16(17)18;1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;7-5-1-3-6(4-2-5)8(9)10;1-2-6-4-3-5-1;1-5-3-2-4;/h5-12,18-19H,2,4,13-17H2,1,3H3,(H,29,34)(H,28,30,31);3-8H,1H2,2H3,(H,17,19);2-5H,6-11H2,1H3;2-5H,6-11,14H2,1H3;1-4,11H,5-8H2;1-4H;5-6H,1-4H2;2-3H2,1H3;1H4.
What are the key properties of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine?
1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine has a molecular weight of 1884.46 g/mol, XLogP of 13.71, 29 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine is sourced from PubChem (CID 157204273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).