1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile

C15H19N3O — CID 79085483

IUPAC1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile
SMILESCc1ccc(CCC(=O)N2CCNCC2C#N)cc1
InChIInChI=1S/C15H19N3O/c1-12-2-4-13(5-3-12)6-7-15(19)18-9-8-17-11-14(18)10-16/h2-5,14,17H,6-9,11H2,1H3
InChIKeySMECNTFFWNKHQQ-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.25
Rot. Bonds3

About 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile

1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile (PubChem CID 79085483) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile
PubChem CID79085483
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile
SMILESCc1ccc(CCC(=O)N2CCNCC2C#N)cc1
InChIInChI=1S/C15H19N3O/c1-12-2-4-13(5-3-12)6-7-15(19)18-9-8-17-11-14(18)10-16/h2-5,14,17H,6-9,11H2,1H3
InChIKeySMECNTFFWNKHQQ-UHFFFAOYSA-N
XLogP1.25
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
1-[3-(furan-2-yl)propanoyl]piperazine-2-carbonitrile
CID 79085068
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-(4-ethylbenzoyl)piperazine-2-carbonitrile
CID 79085258
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
methyl 2-cyanopiperazine-1-carboxylate
CID 79091281
1-(2-cyclopropylacetyl)piperazine-2-carbonitrile
CID 79085491
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
CID 119473497

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile (CID 79085483) is 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile is Cc1ccc(CCC(=O)N2CCNCC2C#N)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile?
The InChIKey is SMECNTFFWNKHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12-2-4-13(5-3-12)6-7-15(19)18-9-8-17-11-14(18)10-16/h2-5,14,17H,6-9,11H2,1H3.
What are the key properties of 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile?
1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).