N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide

C23H28N4O4 — CID 3204885

IUPACN'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyCLYDJNSZJIJDOY-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.44
Rot. Bonds9

About N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204885) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204885
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyCLYDJNSZJIJDOY-UHFFFAOYSA-N
XLogP2.44
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-5-oxo-N-2-pyridinyl-3-pyrrolidinecarboxamide
CID 2883423
(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 73443116
Pentanedioic acid cyclohexylcarbamoylmethyl-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 645755
N-(4-Fluoro-benzyl)-N'-(4-methyl-pyridin-2-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 647436
N-(Benzylcarbamoyl-methyl)-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 650893
N-Pyridin-2-yl-N'-(tetrahydro-furan-2-ylmethyl)-N'-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 651646
N-[(3-Methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 655765
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 656162
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 3197281
N-Benzyl-N-(phenethylcarbamoyl-methyl)-N'-pyridin-2-yl-succinamide
CID 3204784
N-(Benzylcarbamoyl-methyl)-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 3204821
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-fluoro-phenyl)-N'-pyridin-2-yl-succinamide
CID 3204855

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204885) is N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide is Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is CLYDJNSZJIJDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28).
What are the key properties of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 424.50 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).