2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide

C29H39ClN2O4 — CID 86810008

IUPAC2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCCCOc1ccc(C(C(=O)NC2CCC(C)CC2)N(CCc2ccccc2)C(=O)CCl)cc1OC
InChIInChI=1S/C29H39ClN2O4/c1-4-18-36-25-15-12-23(19-26(25)35-3)28(29(34)31-24-13-10-21(2)11-14-24)32(27(33)20-30)17-16-22-8-6-5-7-9-22/h5-9,12,15,19,21,24,28H,4,10-11,13-14,16-18,20H2,1-3H3,(H,31,34)
InChIKeyQMKNCJMHSFUNTJ-UHFFFAOYSA-N
MW515.09 g/mol
LogP5.53
Rot. Bonds12

About 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide

2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide (PubChem CID 86810008) has the molecular formula C29H39ClN2O4 and a molecular weight of 515.09 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
PubChem CID86810008
Molecular FormulaC29H39ClN2O4
Molecular Weight515.09 g/mol
Exact Mass514.26
IUPAC Name2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCCCOc1ccc(C(C(=O)NC2CCC(C)CC2)N(CCc2ccccc2)C(=O)CCl)cc1OC
InChIInChI=1S/C29H39ClN2O4/c1-4-18-36-25-15-12-23(19-26(25)35-3)28(29(34)31-24-13-10-21(2)11-14-24)32(27(33)20-30)17-16-22-8-6-5-7-9-22/h5-9,12,15,19,21,24,28H,4,10-11,13-14,16-18,20H2,1-3H3,(H,31,34)
InChIKeyQMKNCJMHSFUNTJ-UHFFFAOYSA-N
XLogP5.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 55.53
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

(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86809909
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809966
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810096
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 86810073
2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810222
2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
CID 98364369
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809995

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide (CID 86810008) is 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide is CCCOc1ccc(C(C(=O)NC2CCC(C)CC2)N(CCc2ccccc2)C(=O)CCl)cc1OC.
What is the InChIKey of 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The InChIKey is QMKNCJMHSFUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O4/c1-4-18-36-25-15-12-23(19-26(25)35-3)28(29(34)31-24-13-10-21(2)11-14-24)32(27(33)20-30)17-16-22-8-6-5-7-9-22/h5-9,12,15,19,21,24,28H,4,10-11,13-14,16-18,20H2,1-3H3,(H,31,34).
What are the key properties of 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide has a molecular weight of 515.09 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 86810008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).