N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide

C25H31ClN4O3 — CID 3871123

IUPACN'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1
InChIInChI=1S/C25H31ClN4O3/c1-17(2)28-25(33)24(18-10-12-19(26)13-11-18)30(20-7-3-4-8-20)23(32)15-14-22(31)29-21-9-5-6-16-27-21/h5-6,9-13,16-17,20,24H,3-4,7-8,14-15H2,1-2H3,(H,28,33)(H,27,29,31)
InChIKeyWUVBLYZALKNJDQ-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.49
Rot. Bonds9

About N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide

N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide (PubChem CID 3871123) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
PubChem CID3871123
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC NameN'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1
InChIInChI=1S/C25H31ClN4O3/c1-17(2)28-25(33)24(18-10-12-19(26)13-11-18)30(20-7-3-4-8-20)23(32)15-14-22(31)29-21-9-5-6-16-27-21/h5-6,9-13,16-17,20,24H,3-4,7-8,14-15H2,1-2H3,(H,28,33)(H,27,29,31)
InChIKeyWUVBLYZALKNJDQ-UHFFFAOYSA-N
XLogP4.49
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204962
N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 40901613
N'-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3205008
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204934
N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205185
N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204985
N'-(2-ethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204941
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375
N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204915

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide (CID 3871123) is N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide is CC(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1.
What is the InChIKey of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide?
The InChIKey is WUVBLYZALKNJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-17(2)28-25(33)24(18-10-12-19(26)13-11-18)30(20-7-3-4-8-20)23(32)15-14-22(31)29-21-9-5-6-16-27-21/h5-6,9-13,16-17,20,24H,3-4,7-8,14-15H2,1-2H3,(H,28,33)(H,27,29,31).
What are the key properties of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide?
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide has a molecular weight of 471.00 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3871123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).