N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide

C33H40N4O4 — CID 3197286

IUPACN'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H40N4O4/c1-23-15-20-28(24(2)22-23)37(31(39)14-9-13-30(38)36-29-12-7-8-21-34-29)32(25-16-18-27(41-3)19-17-25)33(40)35-26-10-5-4-6-11-26/h7-8,12,15-22,26,32H,4-6,9-11,13-14H2,1-3H3,(H,35,40)(H,34,36,38)
InChIKeyVYGMERABZHKHFW-UHFFFAOYSA-N
MW556.71 g/mol
LogP6.04
Rot. Bonds11

About N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide

N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 3197286) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
PubChem CID3197286
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H40N4O4/c1-23-15-20-28(24(2)22-23)37(31(39)14-9-13-30(38)36-29-12-7-8-21-34-29)32(25-16-18-27(41-3)19-17-25)33(40)35-26-10-5-4-6-11-26/h7-8,12,15-22,26,32H,4-6,9-11,13-14H2,1-3H3,(H,35,40)(H,34,36,38)
InChIKeyVYGMERABZHKHFW-UHFFFAOYSA-N
XLogP6.04
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197297
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197360
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347
N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102163
N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197442
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375
N'-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
CID 3197274

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide (CID 3197286) is N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc(C)cc2C)cc1.
What is the InChIKey of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is VYGMERABZHKHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-23-15-20-28(24(2)22-23)37(31(39)14-9-13-30(38)36-29-12-7-8-21-34-29)32(25-16-18-27(41-3)19-17-25)33(40)35-26-10-5-4-6-11-26/h7-8,12,15-22,26,32H,4-6,9-11,13-14H2,1-3H3,(H,35,40)(H,34,36,38).
What are the key properties of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 556.71 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).