3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C23H30N4O — CID 55591126

IUPAC3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(CN(CCC(=O)N2CCN(c3ccccn3)CC2)C2CC2)cc1
InChIInChI=1S/C23H30N4O/c1-19-5-7-20(8-6-19)18-27(21-9-10-21)13-11-23(28)26-16-14-25(15-17-26)22-4-2-3-12-24-22/h2-8,12,21H,9-11,13-18H2,1H3
InChIKeyZCBJNLXWCUCRQF-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.09
Rot. Bonds7

About 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 55591126) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID55591126
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(CN(CCC(=O)N2CCN(c3ccccn3)CC2)C2CC2)cc1
InChIInChI=1S/C23H30N4O/c1-19-5-7-20(8-6-19)18-27(21-9-10-21)13-11-23(28)26-16-14-25(15-17-26)22-4-2-3-12-24-22/h2-8,12,21H,9-11,13-18H2,1H3
InChIKeyZCBJNLXWCUCRQF-UHFFFAOYSA-N
XLogP3.09
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylphenyl)methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108997062
3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55864955
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86862469
3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 45176521
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51934402
N-[2-(dimethylamino)ethyl]-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113117514
N-[2-(dimethylamino)ethyl]-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]methanesulfonamide
CID 113138133
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 34968318
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(4-methylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109014349
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 55591126) is 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is Cc1ccc(CN(CCC(=O)N2CCN(c3ccccn3)CC2)C2CC2)cc1.
What is the InChIKey of 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ZCBJNLXWCUCRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-19-5-7-20(8-6-19)18-27(21-9-10-21)13-11-23(28)26-16-14-25(15-17-26)22-4-2-3-12-24-22/h2-8,12,21H,9-11,13-18H2,1H3.
What are the key properties of 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 378.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 55591126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).