N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide

C31H41N3O4 — CID 3207261

IUPACN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCC(=O)N2CCCC2)c2cc(C)ccc2C)cc1
InChIInChI=1S/C31H41N3O4/c1-22-11-12-23(2)27(21-22)34(29(36)18-17-28(35)33-19-7-8-20-33)30(24-13-15-26(38-3)16-14-24)31(37)32-25-9-5-4-6-10-25/h11-16,21,25,30H,4-10,17-20H2,1-3H3,(H,32,37)
InChIKeyNNZDOGIAPWTNQR-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.24
Rot. Bonds9

About N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide (PubChem CID 3207261) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
PubChem CID3207261
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCC(=O)N2CCCC2)c2cc(C)ccc2C)cc1
InChIInChI=1S/C31H41N3O4/c1-22-11-12-23(2)27(21-22)34(29(36)18-17-28(35)33-19-7-8-20-33)30(24-13-15-26(38-3)16-14-24)31(37)32-25-9-5-4-6-10-25/h11-16,21,25,30H,4-10,17-20H2,1-3H3,(H,32,37)
InChIKeyNNZDOGIAPWTNQR-UHFFFAOYSA-N
XLogP5.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197286
2-(5-chloro-N-(2-chloroacetyl)-2-methylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 4230737
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 51439690
(2S)-N-cyclohexyl-2-(2,5-dimethyl-N-(2-thiophen-3-ylacetyl)anilino)-2-phenylacetamide
CID 25314421
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061403
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
CID 3216713
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3198260
N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methylphenyl)furan-2-carboxamide
CID 1441734
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide (CID 3207261) is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCC(=O)N2CCCC2)c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The InChIKey is NNZDOGIAPWTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-22-11-12-23(2)27(21-22)34(29(36)18-17-28(35)33-19-7-8-20-33)30(24-13-15-26(38-3)16-14-24)31(37)32-25-9-5-4-6-10-25/h11-16,21,25,30H,4-10,17-20H2,1-3H3,(H,32,37).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide has a molecular weight of 519.69 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 3207261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).