N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid

C87H109Cl7F3N9O20 — CID 159016787

IUPACN-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid
SMILESCCN1CC(C(=O)NC2CCC(NC(=O)COc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21.CCN1CC(C(=O)O)Oc2ccc(Cl)cc21.CCN1CC(C(=O)O)Oc2ccc(Cl)cc21.CCOC(=O)C1CN(CC)c2cc(Cl)ccc2O1.CCOC(=O)C1CNc2cc(Cl)ccc2O1.NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29Cl2N3O4.C14H19ClN2O2.C13H16ClNO3.3C11H12ClNO3.C2HF3O2.4H2/c1-2-30-14-23(34-22-12-5-17(27)13-21(22)30)25(32)29-19-8-6-18(7-9-19)28-24(31)15-33-20-10-3-16(26)4-11-20;15-10-1-7-13(8-2-10)19-9-14(18)17-12-5-3-11(16)4-6-12;1-3-15-8-12(13(16)17-4-2)18-11-6-5-9(14)7-10(11)15;1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10;2*1-2-13-6-10(11(14)15)16-9-4-3-7(12)5-8(9)13;3-2(4,5)1(6)7;;;;/h3-5,10-13,18-19,23H,2,6-9,14-15H2,1H3,(H,28,31)(H,29,32);1-2,7-8,11-12H,3-6,9,16H2,(H,17,18);5-7,12H,3-4,8H2,1-2H3;3-5,10,13H,2,6H2,1H3;2*3-5,10H,2,6H2,1H3,(H,14,15);(H,6,7);4*1H
InChIKeyIVMXCHDMEAUFIQ-UHFFFAOYSA-N
MW1906.04 g/mol
LogP16.52
Rot. Bonds20

About N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid

N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid (PubChem CID 159016787) has the molecular formula C87H109Cl7F3N9O20 and a molecular weight of 1906.04 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid
PubChem CID159016787
Molecular FormulaC87H109Cl7F3N9O20
Molecular Weight1906.04 g/mol
Exact Mass1901.56
IUPAC NameN-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid
SMILESCCN1CC(C(=O)NC2CCC(NC(=O)COc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21.CCN1CC(C(=O)O)Oc2ccc(Cl)cc21.CCN1CC(C(=O)O)Oc2ccc(Cl)cc21.CCOC(=O)C1CN(CC)c2cc(Cl)ccc2O1.CCOC(=O)C1CNc2cc(Cl)ccc2O1.NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29Cl2N3O4.C14H19ClN2O2.C13H16ClNO3.3C11H12ClNO3.C2HF3O2.4H2/c1-2-30-14-23(34-22-12-5-17(27)13-21(22)30)25(32)29-19-8-6-18(7-9-19)28-24(31)15-33-20-10-3-16(26)4-11-20;15-10-1-7-13(8-2-10)19-9-14(18)17-12-5-3-11(16)4-6-12;1-3-15-8-12(13(16)17-4-2)18-11-6-5-9(14)7-10(11)15;1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10;2*1-2-13-6-10(11(14)15)16-9-4-3-7(12)5-8(9)13;3-2(4,5)1(6)7;;;;/h3-5,10-13,18-19,23H,2,6-9,14-15H2,1H3,(H,28,31)(H,29,32);1-2,7-8,11-12H,3-6,9,16H2,(H,17,18);5-7,12H,3-4,8H2,1-2H3;3-5,10,13H,2,6H2,1H3;2*3-5,10H,2,6H2,1H3,(H,14,15);(H,6,7);4*1H
InChIKeyIVMXCHDMEAUFIQ-UHFFFAOYSA-N
XLogP16.52
TPSA367.42 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001906.04
LogP ≤ 516.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 155391446
6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 160749143
ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 18788380
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenoxy)acetamide;hydrochloride
CID 119476502
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
N-(4-aminocyclohexyl)-2-(4-methylphenoxy)acetamide;hydrochloride
CID 119474987
(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
CID 1485704
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 159894329
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid (CID 159016787) is N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid is CCN1CC(C(=O)NC2CCC(NC(=O)COc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21.CCN1CC(C(=O)O)Oc2ccc(Cl)cc21.CCN1CC(C(=O)O)Oc2ccc(Cl)cc21.CCOC(=O)C1CN(CC)c2cc(Cl)ccc2O1.CCOC(=O)C1CNc2cc(Cl)ccc2O1.NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid?
The InChIKey is IVMXCHDMEAUFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4.C14H19ClN2O2.C13H16ClNO3.3C11H12ClNO3.C2HF3O2.4H2/c1-2-30-14-23(34-22-12-5-17(27)13-21(22)30)25(32)29-19-8-6-18(7-9-19)28-24(31)15-33-20-10-3-16(26)4-11-20;15-10-1-7-13(8-2-10)19-9-14(18)17-12-5-3-11(16)4-6-12;1-3-15-8-12(13(16)17-4-2)18-11-6-5-9(14)7-10(11)15;1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10;2*1-2-13-6-10(11(14)15)16-9-4-3-7(12)5-8(9)13;3-2(4,5)1(6)7;;;;/h3-5,10-13,18-19,23H,2,6-9,14-15H2,1H3,(H,28,31)(H,29,32);1-2,7-8,11-12H,3-6,9,16H2,(H,17,18);5-7,12H,3-4,8H2,1-2H3;3-5,10,13H,2,6H2,1H3;2*3-5,10H,2,6H2,1H3,(H,14,15);(H,6,7);4*1H.
What are the key properties of N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid?
N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid has a molecular weight of 1906.04 g/mol, XLogP of 16.52, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159016787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).