3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide

C13H17N4O+ — CID 9205107

IUPAC3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C13H16N4O/c1-16-5-7-17(8-6-16)15-13(18)12-4-2-3-11(9-12)10-14/h2-4,9H,5-8H2,1H3,(H,15,18)/p+1
InChIKeyXBLQJTQFPBBZLB-UHFFFAOYSA-O
MW245.31 g/mol
LogP-0.97
Rot. Bonds2

About 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide

3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide (PubChem CID 9205107) has the molecular formula C13H17N4O+ and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide
PubChem CID9205107
Molecular FormulaC13H17N4O+
Molecular Weight245.31 g/mol
Exact Mass245.14
IUPAC Name3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C13H16N4O/c1-16-5-7-17(8-6-16)15-13(18)12-4-2-3-11(9-12)10-14/h2-4,9H,5-8H2,1H3,(H,15,18)/p+1
InChIKeyXBLQJTQFPBBZLB-UHFFFAOYSA-O
XLogP-0.97
TPSA60.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
CID 7346548
N-(4-methylpiperazin-4-ium-1-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9204936
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-(1-methylcyclobutyl)benzamide
CID 115766115
3-cyanobenzoic acid;silver
CID 88821173
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113239507
3-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 110712456
N-(1-acetylpyrrolidin-3-yl)-3-cyanobenzamide
CID 110871344

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
The IUPAC name of 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide (CID 9205107) is 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide.
What is the SMILES notation for 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
The canonical SMILES for 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide is C[NH+]1CCN(NC(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
The InChIKey is XBLQJTQFPBBZLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O/c1-16-5-7-17(8-6-16)15-13(18)12-4-2-3-11(9-12)10-14/h2-4,9H,5-8H2,1H3,(H,15,18)/p+1.
What are the key properties of 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide has a molecular weight of 245.31 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide is sourced from PubChem (CID 9205107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).