(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide

C27H35ClN2O2 — CID 99735855

IUPAC(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc([C@H](C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)N(CCc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C27H35ClN2O2/c1-19-12-14-23(15-13-19)26(27(32)29-24-11-7-8-20(2)21(24)3)30(25(31)18-28)17-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20-21,24,26H,7-8,11,16-18H2,1-3H3,(H,29,32)/t20-,21+,24-,26-/m1/s1
InChIKeyCKZDQHONUCYXNB-XVOWXPBNSA-N
MW455.04 g/mol
LogP5.29
Rot. Bonds8

About (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide

(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide (PubChem CID 99735855) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide
PubChem CID99735855
Molecular FormulaC27H35ClN2O2
Molecular Weight455.04 g/mol
Exact Mass454.24
IUPAC Name(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc([C@H](C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)N(CCc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C27H35ClN2O2/c1-19-12-14-23(15-13-19)26(27(32)29-24-11-7-8-20(2)21(24)3)30(25(31)18-28)17-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20-21,24,26H,7-8,11,16-18H2,1-3H3,(H,29,32)/t20-,21+,24-,26-/m1/s1
InChIKeyCKZDQHONUCYXNB-XVOWXPBNSA-N
XLogP5.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.04
LogP ≤ 55.29
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-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-(2,3-dimethylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 86809877
(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
CID 92917116
(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-2-(2-chlorophenyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92912376
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809761
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 100910080
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910081
(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
CID 129436561
N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 3196980
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 86810132
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 3486904
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 4642658
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide
CID 86810056

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide (CID 99735855) is (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide is Cc1ccc([C@H](C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)N(CCc2ccccc2)C(=O)CCl)cc1.
What is the InChIKey of (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide?
The InChIKey is CKZDQHONUCYXNB-XVOWXPBNSA-N. The full InChI is InChI=1S/C27H35ClN2O2/c1-19-12-14-23(15-13-19)26(27(32)29-24-11-7-8-20(2)21(24)3)30(25(31)18-28)17-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20-21,24,26H,7-8,11,16-18H2,1-3H3,(H,29,32)/t20-,21+,24-,26-/m1/s1.
What are the key properties of (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide?
(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide has a molecular weight of 455.04 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 99735855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).