1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide

C31H33Cl2N3O4 — CID 5140337

IUPAC1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N(C(=O)CNC(C)=O)C2(C(=O)NC(c3ccc(Cl)cc3)c3ccccc3Cl)CCCCC2)cc1
InChIInChI=1S/C31H33Cl2N3O4/c1-21(37)34-20-28(38)36(24-14-16-25(40-2)17-15-24)31(18-6-3-7-19-31)30(39)35-29(22-10-12-23(32)13-11-22)26-8-4-5-9-27(26)33/h4-5,8-17,29H,3,6-7,18-20H2,1-2H3,(H,34,37)(H,35,39)
InChIKeyFDIBZRXJXROZBH-UHFFFAOYSA-N
MW582.53 g/mol
LogP6.08
Rot. Bonds9

About 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide

1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 5140337) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID5140337
Molecular FormulaC31H33Cl2N3O4
Molecular Weight582.53 g/mol
Exact Mass581.18
IUPAC Name1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N(C(=O)CNC(C)=O)C2(C(=O)NC(c3ccc(Cl)cc3)c3ccccc3Cl)CCCCC2)cc1
InChIInChI=1S/C31H33Cl2N3O4/c1-21(37)34-20-28(38)36(24-14-16-25(40-2)17-15-24)31(18-6-3-7-19-31)30(39)35-29(22-10-12-23(32)13-11-22)26-8-4-5-9-27(26)33/h4-5,8-17,29H,3,6-7,18-20H2,1-2H3,(H,34,37)(H,35,39)
InChIKeyFDIBZRXJXROZBH-UHFFFAOYSA-N
XLogP6.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(2-chlorophenyl)-(4-chlorophenyl)methyl]-1-formamidocyclohexane-1-carboxamide
CID 7277036
(3R)-N-[(R)-(2-chlorophenyl)-(4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 99714326
4-acetamido-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methoxyphenyl)benzamide
CID 56696062
3-acetamido-N-benzyl-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 134012020
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
N-[(S)-(2-methoxyphenyl)-(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 129432320
N-[(S)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878876
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878875
3-acetamido-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78804503
2,5-dichloro-N-[(4-methoxyphenyl)-phenylmethyl]benzamide
CID 16559317
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamidoacetate
CID 139320624
N-[(2-chlorophenyl)-(3-methoxyphenyl)methyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119801663

Frequently Asked Questions

What is the IUPAC name of 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide (CID 5140337) is 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide is COc1ccc(N(C(=O)CNC(C)=O)C2(C(=O)NC(c3ccc(Cl)cc3)c3ccccc3Cl)CCCCC2)cc1.
What is the InChIKey of 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is FDIBZRXJXROZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c1-21(37)34-20-28(38)36(24-14-16-25(40-2)17-15-24)31(18-6-3-7-19-31)30(39)35-29(22-10-12-23(32)13-11-22)26-8-4-5-9-27(26)33/h4-5,8-17,29H,3,6-7,18-20H2,1-2H3,(H,34,37)(H,35,39).
What are the key properties of 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide?
1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 582.53 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-(2-acetamidoacetyl)-4-methoxyanilino)-N-[(2-chlorophenyl)-(4-chlorophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5140337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).