4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

C23H29N3O2 — CID 110250558

IUPAC4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCC(=O)N1CCN(CCC)C(=O)C1Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C23H29N3O2/c1-3-5-22(27)26-16-15-25(14-4-2)23(28)21(26)17-18-6-8-19(9-7-18)20-10-12-24-13-11-20/h6-13,21H,3-5,14-17H2,1-2H3
InChIKeyYSAYWCCOSAMXTK-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.54
Rot. Bonds7

About 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 110250558) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID110250558
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCC(=O)N1CCN(CCC)C(=O)C1Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C23H29N3O2/c1-3-5-22(27)26-16-15-25(14-4-2)23(28)21(26)17-18-6-8-19(9-7-18)20-10-12-24-13-11-20/h6-13,21H,3-5,14-17H2,1-2H3
InChIKeyYSAYWCCOSAMXTK-UHFFFAOYSA-N
XLogP3.54
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124973738
3-[(4-phenylphenyl)methyl]-1-propyl-4-[3-(tetrazol-1-yl)propanoyl]piperazin-2-one
CID 110250354
(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124985501
4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250582
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581
(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 124949396
(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812143
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812001
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[(4-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95811704
(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587097
(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124968372
4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250406

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 110250558) is 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCCC(=O)N1CCN(CCC)C(=O)C1Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is YSAYWCCOSAMXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-3-5-22(27)26-16-15-25(14-4-2)23(28)21(26)17-18-6-8-19(9-7-18)20-10-12-24-13-11-20/h6-13,21H,3-5,14-17H2,1-2H3.
What are the key properties of 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 379.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).