2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide

C26H33ClN2O2 — CID 3486904

IUPAC2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCC(C)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H33ClN2O2/c1-18-4-10-21(11-5-18)17-29(24(30)16-27)25(22-12-6-19(2)7-13-22)26(31)28-23-14-8-20(3)9-15-23/h4-7,10-13,20,23,25H,8-9,14-17H2,1-3H3,(H,28,31)
InChIKeyPJYVVGKSIBFSJW-UHFFFAOYSA-N
MW441.02 g/mol
LogP5.31
Rot. Bonds7

About 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide

2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide (PubChem CID 3486904) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
PubChem CID3486904
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCC(C)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H33ClN2O2/c1-18-4-10-21(11-5-18)17-29(24(30)16-27)25(22-12-6-19(2)7-13-22)26(31)28-23-14-8-20(3)9-15-23/h4-7,10-13,20,23,25H,8-9,14-17H2,1-3H3,(H,28,31)
InChIKeyPJYVVGKSIBFSJW-UHFFFAOYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 86809967
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809966
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide
CID 86810056
2-[(2-chloroacetyl)-cyclopentylamino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 4276966
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809989

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide (CID 3486904) is 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide is Cc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCC(C)CC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
The InChIKey is PJYVVGKSIBFSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2/c1-18-4-10-21(11-5-18)17-29(24(30)16-27)25(22-12-6-19(2)7-13-22)26(31)28-23-14-8-20(3)9-15-23/h4-7,10-13,20,23,25H,8-9,14-17H2,1-3H3,(H,28,31).
What are the key properties of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide has a molecular weight of 441.02 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3486904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).