3-(4-propanoylpiperazine-1-carbonyl)benzonitrile

C15H17N3O2 — CID 110817109

IUPAC3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
SMILESCCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C15H17N3O2/c1-2-14(19)17-6-8-18(9-7-17)15(20)13-5-3-4-12(10-13)11-16/h3-5,10H,2,6-9H2,1H3
InChIKeyPSICUKCYDFBVOF-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.25
Rot. Bonds2

About 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile

3-(4-propanoylpiperazine-1-carbonyl)benzonitrile (PubChem CID 110817109) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
PubChem CID110817109
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
SMILESCCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C15H17N3O2/c1-2-14(19)17-6-8-18(9-7-17)15(20)13-5-3-4-12(10-13)11-16/h3-5,10H,2,6-9H2,1H3
InChIKeyPSICUKCYDFBVOF-UHFFFAOYSA-N
XLogP1.25
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797

Frequently Asked Questions

What is the IUPAC name of 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile (CID 110817109) is 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile is CCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is PSICUKCYDFBVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-14(19)17-6-8-18(9-7-17)15(20)13-5-3-4-12(10-13)11-16/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile?
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propanoylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 110817109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).