N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide

C25H25ClN4O3 — CID 3204817

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1
InChIInChI=1S/C25H25ClN4O3/c26-21-11-5-4-10-20(21)17-30(18-24(32)28-16-19-8-2-1-3-9-19)25(33)14-13-23(31)29-22-12-6-7-15-27-22/h1-12,15H,13-14,16-18H2,(H,28,32)(H,27,29,31)
InChIKeyXDZUYYCSYADIBY-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.80
Rot. Bonds10

About N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide

N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204817) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204817
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1
InChIInChI=1S/C25H25ClN4O3/c26-21-11-5-4-10-20(21)17-30(18-24(32)28-16-19-8-2-1-3-9-19)25(33)14-13-23(31)29-22-12-6-7-15-27-22/h1-12,15H,13-14,16-18H2,(H,28,32)(H,27,29,31)
InChIKeyXDZUYYCSYADIBY-UHFFFAOYSA-N
XLogP3.80
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(2-chlorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204785
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204818
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 655501
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208424
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N'-(2-methoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 648577
N'-(2-fluorophenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3204880
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 113119443
N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204774
N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901562

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide (CID 3204817) is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide is O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is XDZUYYCSYADIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c26-21-11-5-4-10-20(21)17-30(18-24(32)28-16-19-8-2-1-3-9-19)25(33)14-13-23(31)29-22-12-6-7-15-27-22/h1-12,15H,13-14,16-18H2,(H,28,32)(H,27,29,31).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 464.95 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).