2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide

C26H37ClN2O2 — CID 86810056

IUPAC2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC2CCCCCC2)N(CCC2=CCCCC2)C(=O)CCl)cc1
InChIInChI=1S/C26H37ClN2O2/c1-20-13-15-22(16-14-20)25(26(31)28-23-11-7-2-3-8-12-23)29(24(30)19-27)18-17-21-9-5-4-6-10-21/h9,13-16,23,25H,2-8,10-12,17-19H2,1H3,(H,28,31)
InChIKeyRYMXERVZPFDUKO-UHFFFAOYSA-N
MW445.05 g/mol
LogP5.83
Rot. Bonds8

About 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide

2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide (PubChem CID 86810056) has the molecular formula C26H37ClN2O2 and a molecular weight of 445.05 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide
PubChem CID86810056
Molecular FormulaC26H37ClN2O2
Molecular Weight445.05 g/mol
Exact Mass444.25
IUPAC Name2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC2CCCCCC2)N(CCC2=CCCCC2)C(=O)CCl)cc1
InChIInChI=1S/C26H37ClN2O2/c1-20-13-15-22(16-14-20)25(26(31)28-23-11-7-2-3-8-12-23)29(24(30)19-27)18-17-21-9-5-4-6-10-21/h9,13-16,23,25H,2-8,10-12,17-19H2,1H3,(H,28,31)
InChIKeyRYMXERVZPFDUKO-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 86810132
2-[(2-chloroacetyl)-cyclopentylamino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 4276966
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 3486904
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688308
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)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 86810073
2-[2-(cyclohexen-1-yl)ethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-2-ylacetamide
CID 3191154
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide (CID 86810056) is 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NC2CCCCCC2)N(CCC2=CCCCC2)C(=O)CCl)cc1.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide?
The InChIKey is RYMXERVZPFDUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O2/c1-20-13-15-22(16-14-20)25(26(31)28-23-11-7-2-3-8-12-23)29(24(30)19-27)18-17-21-9-5-4-6-10-21/h9,13-16,23,25H,2-8,10-12,17-19H2,1H3,(H,28,31).
What are the key properties of 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide?
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide has a molecular weight of 445.05 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cycloheptyl-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 86810056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).