2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide

C26H31ClN2O4 — CID 3305413

IUPAC2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC2(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C26H31ClN2O4/c1-32-22-13-8-18(16-23(22)33-2)14-15-29-24(30)17-26(29,19-9-11-20(27)12-10-19)25(31)28-21-6-4-3-5-7-21/h8-13,16,21H,3-7,14-15,17H2,1-2H3,(H,28,31)
InChIKeyNWWGWZBVFORSBN-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.48
Rot. Bonds8

About 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide

2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide (PubChem CID 3305413) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide
PubChem CID3305413
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC2(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C26H31ClN2O4/c1-32-22-13-8-18(16-23(22)33-2)14-15-29-24(30)17-26(29,19-9-11-20(27)12-10-19)25(31)28-21-6-4-3-5-7-21/h8-13,16,21H,3-7,14-15,17H2,1-2H3,(H,28,31)
InChIKeyNWWGWZBVFORSBN-UHFFFAOYSA-N
XLogP4.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide (CID 3305413) is 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide is COc1ccc(CCN2C(=O)CC2(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide?
The InChIKey is NWWGWZBVFORSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-32-22-13-8-18(16-23(22)33-2)14-15-29-24(30)17-26(29,19-9-11-20(27)12-10-19)25(31)28-21-6-4-3-5-7-21/h8-13,16,21H,3-7,14-15,17H2,1-2H3,(H,28,31).
What are the key properties of 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide?
2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 3305413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).