2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C27H33ClN2O6 — CID 147306506

IUPAC2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCN(C(=O)CCl)C(C(=O)CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C27H33ClN2O6/c1-35-24-13-8-20(17-25(24)36-2)14-15-29(26(32)18-28)27(21-9-11-22(12-10-21)30(33)34)23(31)16-19-6-4-3-5-7-19/h8-13,17,19,27H,3-7,14-16,18H2,1-2H3
InChIKeyCXCQEOLXZFQZRW-UHFFFAOYSA-N
MW517.02 g/mol
LogP5.50
Rot. Bonds12

About 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 147306506) has the molecular formula C27H33ClN2O6 and a molecular weight of 517.02 g/mol. Its IUPAC name is 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID147306506
Molecular FormulaC27H33ClN2O6
Molecular Weight517.02 g/mol
Exact Mass516.20
IUPAC Name2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCN(C(=O)CCl)C(C(=O)CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C27H33ClN2O6/c1-35-24-13-8-20(17-25(24)36-2)14-15-29(26(32)18-28)27(21-9-11-22(12-10-21)30(33)34)23(31)16-19-6-4-3-5-7-19/h8-13,17,19,27H,3-7,14-16,18H2,1-2H3
InChIKeyCXCQEOLXZFQZRW-UHFFFAOYSA-N
XLogP5.50
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(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)-[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-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide
CID 147652276
N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 122437274
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
CID 153155194
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9468439

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 147306506) is 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCN(C(=O)CCl)C(C(=O)CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is CXCQEOLXZFQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c1-35-24-13-8-20(17-25(24)36-2)14-15-29(26(32)18-28)27(21-9-11-22(12-10-21)30(33)34)23(31)16-19-6-4-3-5-7-19/h8-13,17,19,27H,3-7,14-16,18H2,1-2H3.
What are the key properties of 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 517.02 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 147306506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).