(2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C25H30Cl2N2O4 — CID 99736633

IUPAC(2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(N(C(=O)CCl)[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-16-6-4-5-7-20(16)28-25(31)24(17-8-10-18(27)11-9-17)29(23(30)15-26)21-13-12-19(32-2)14-22(21)33-3/h8-14,16,20,24H,4-7,15H2,1-3H3,(H,28,31)/t16-,20-,24-/m0/s1
InChIKeyLVEFNMRRDZWWRR-YFBXQHAESA-N
MW493.43 g/mol
LogP5.37
Rot. Bonds8

About (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide

(2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 99736633) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID99736633
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Name(2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(N(C(=O)CCl)[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-16-6-4-5-7-20(16)28-25(31)24(17-8-10-18(27)11-9-17)29(23(30)15-26)21-13-12-19(32-2)14-22(21)33-3/h8-14,16,20,24H,4-7,15H2,1-3H3,(H,28,31)/t16-,20-,24-/m0/s1
InChIKeyLVEFNMRRDZWWRR-YFBXQHAESA-N
XLogP5.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809761
2-(5-chloro-N-(2-chloroacetyl)-2-methylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 4230737
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910081
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 100910080
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 51439690
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809765
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(2-methylcyclohexyl)propanamide
CID 47005760
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910111
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354
2-(N-(2-chloroacetyl)-4-propan-2-ylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 122437328
2,4-dimethoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 40793133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 99736633) is (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide is COc1ccc(N(C(=O)CCl)[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is LVEFNMRRDZWWRR-YFBXQHAESA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-16-6-4-5-7-20(16)28-25(31)24(17-8-10-18(27)11-9-17)29(23(30)15-26)21-13-12-19(32-2)14-22(21)33-3/h8-14,16,20,24H,4-7,15H2,1-3H3,(H,28,31)/t16-,20-,24-/m0/s1.
What are the key properties of (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
(2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 493.43 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 99736633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).