2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

C27H39ClN2O4 — CID 86809934

IUPAC2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(C(C(=O)NC2CCCCC2)N(CCC2=CCCCC2)C(=O)CCl)cc1OC
InChIInChI=1S/C27H39ClN2O4/c1-3-34-23-15-14-21(18-24(23)33-2)26(27(32)29-22-12-8-5-9-13-22)30(25(31)19-28)17-16-20-10-6-4-7-11-20/h10,14-15,18,22,26H,3-9,11-13,16-17,19H2,1-2H3,(H,29,32)
InChIKeyOSKCLHKGALJJBS-UHFFFAOYSA-N
MW491.07 g/mol
LogP5.54
Rot. Bonds11

About 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 86809934) has the molecular formula C27H39ClN2O4 and a molecular weight of 491.07 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
PubChem CID86809934
Molecular FormulaC27H39ClN2O4
Molecular Weight491.07 g/mol
Exact Mass490.26
IUPAC Name2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(C(C(=O)NC2CCCCC2)N(CCC2=CCCCC2)C(=O)CCl)cc1OC
InChIInChI=1S/C27H39ClN2O4/c1-3-34-23-15-14-21(18-24(23)33-2)26(27(32)29-22-12-8-5-9-13-22)30(25(31)19-28)17-16-20-10-6-4-7-11-20/h10,14-15,18,22,26H,3-9,11-13,16-17,19H2,1-2H3,(H,29,32)
InChIKeyOSKCLHKGALJJBS-UHFFFAOYSA-N
XLogP5.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.07
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide
CID 86810056
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 86810073
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86809909
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810096
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
CID 98364369
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810222

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (CID 86809934) is 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc(C(C(=O)NC2CCCCC2)N(CCC2=CCCCC2)C(=O)CCl)cc1OC.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The InChIKey is OSKCLHKGALJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN2O4/c1-3-34-23-15-14-21(18-24(23)33-2)26(27(32)29-22-12-8-5-9-13-22)30(25(31)19-28)17-16-20-10-6-4-7-11-20/h10,14-15,18,22,26H,3-9,11-13,16-17,19H2,1-2H3,(H,29,32).
What are the key properties of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 491.07 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 86809934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).