2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide

C25H30N2O4 — CID 20855285

IUPAC2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-20-12-11-17(22(15-20)31-2)13-14-26-24(28)21-10-6-7-18-16-27(25(29)23(18)21)19-8-4-3-5-9-19/h6-7,10-12,15,19H,3-5,8-9,13-14,16H2,1-2H3,(H,26,28)
InChIKeyYJKXVEYXQYMQQS-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.96
Rot. Bonds7

About 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide

2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 20855285) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID20855285
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-20-12-11-17(22(15-20)31-2)13-14-26-24(28)21-10-6-7-18-16-27(25(29)23(18)21)19-8-4-3-5-9-19/h6-7,10-12,15,19H,3-5,8-9,13-14,16H2,1-2H3,(H,26,28)
InChIKeyYJKXVEYXQYMQQS-UHFFFAOYSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide (CID 20855285) is 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide is COc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(OC)c1.
What is the InChIKey of 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is YJKXVEYXQYMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-20-12-11-17(22(15-20)31-2)13-14-26-24(28)21-10-6-7-18-16-27(25(29)23(18)21)19-8-4-3-5-9-19/h6-7,10-12,15,19H,3-5,8-9,13-14,16H2,1-2H3,(H,26,28).
What are the key properties of 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 20855285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).