2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide

C25H30Cl2N2O3 — CID 86809977

IUPAC2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCOc1cccc(CN(C(=O)CCl)C(C(=O)NC2CCC(C)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H30Cl2N2O3/c1-17-6-12-21(13-7-17)28-25(31)24(19-8-10-20(27)11-9-19)29(23(30)15-26)16-18-4-3-5-22(14-18)32-2/h3-5,8-11,14,17,21,24H,6-7,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeySVNLEUMQOGBYNK-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.35
Rot. Bonds8

About 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide

2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide (PubChem CID 86809977) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
PubChem CID86809977
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCOc1cccc(CN(C(=O)CCl)C(C(=O)NC2CCC(C)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H30Cl2N2O3/c1-17-6-12-21(13-7-17)28-25(31)24(19-8-10-20(27)11-9-19)29(23(30)15-26)16-18-4-3-5-22(14-18)32-2/h3-5,8-11,14,17,21,24H,6-7,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeySVNLEUMQOGBYNK-UHFFFAOYSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
CID 129436561
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 3486904
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509731
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613940
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809989
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132613717

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide (CID 86809977) is 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide is COc1cccc(CN(C(=O)CCl)C(C(=O)NC2CCC(C)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide?
The InChIKey is SVNLEUMQOGBYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-17-6-12-21(13-7-17)28-25(31)24(19-8-10-20(27)11-9-19)29(23(30)15-26)16-18-4-3-5-22(14-18)32-2/h3-5,8-11,14,17,21,24H,6-7,12-13,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide?
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide has a molecular weight of 477.43 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 86809977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).