3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile

C14H18N4 — CID 163618831

IUPAC3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile
SMILESCC12C=C(C#N)C=CC1N=C(C1CCNCC1)N2
InChIInChI=1S/C14H18N4/c1-14-8-10(9-15)2-3-12(14)17-13(18-14)11-4-6-16-7-5-11/h2-3,8,11-12,16H,4-7H2,1H3,(H,17,18)
InChIKeyHMINVSYJQGWEJW-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.13
Rot. Bonds1

About 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile

3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile (PubChem CID 163618831) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile
PubChem CID163618831
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile
SMILESCC12C=C(C#N)C=CC1N=C(C1CCNCC1)N2
InChIInChI=1S/C14H18N4/c1-14-8-10(9-15)2-3-12(14)17-13(18-14)11-4-6-16-7-5-11/h2-3,8,11-12,16H,4-7H2,1H3,(H,17,18)
InChIKeyHMINVSYJQGWEJW-UHFFFAOYSA-N
XLogP1.13
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile 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

6-Fluoro-7a-methyl-2-piperidin-4-yl-1,3a-dihydrobenzimidazole
CID 143792274
2-piperidin-4-yl-3a,4-dihydro-1H-benzimidazole
CID 70988964
1,5-Dimethyl-2-(piperidin-4-ylmethyl)-3a,4-dihydrobenzimidazole
CID 123789944

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile?
The IUPAC name of 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile (CID 163618831) is 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile.
What is the SMILES notation for 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile?
The canonical SMILES for 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile is CC12C=C(C#N)C=CC1N=C(C1CCNCC1)N2.
What is the InChIKey of 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile?
The InChIKey is HMINVSYJQGWEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-14-8-10(9-15)2-3-12(14)17-13(18-14)11-4-6-16-7-5-11/h2-3,8,11-12,16H,4-7H2,1H3,(H,17,18).
What are the key properties of 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile?
3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile has a molecular weight of 242.33 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-2-piperidin-4-yl-3,7a-dihydrobenzimidazole-5-carbonitrile is sourced from PubChem (CID 163618831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).