3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile

C17H16N4 — CID 123490148

IUPAC3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile
SMILESC=NC=CC=C(C)c1nc2ccc(C#N)cc2n1C1CC1
InChIInChI=1S/C17H16N4/c1-12(4-3-9-19-2)17-20-15-8-5-13(11-18)10-16(15)21(17)14-6-7-14/h3-5,8-10,14H,2,6-7H2,1H3
InChIKeyHGJRYYQBNNUNAF-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.86
Rot. Bonds4

About 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile

3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile (PubChem CID 123490148) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile
PubChem CID123490148
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile
SMILESC=NC=CC=C(C)c1nc2ccc(C#N)cc2n1C1CC1
InChIInChI=1S/C17H16N4/c1-12(4-3-9-19-2)17-20-15-8-5-13(11-18)10-16(15)21(17)14-6-7-14/h3-5,8-10,14H,2,6-7H2,1H3
InChIKeyHGJRYYQBNNUNAF-UHFFFAOYSA-N
XLogP3.86
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile
CID 135185849
1-(1-cyclopropyl-6-hydroxybenzimidazol-2-yl)ethanone
CID 83858201
2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile
CID 104714851
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
1-cyclopropyl-2-methylbenzimidazole-5-carbonitrile
CID 28693642
1-cyclopropyl-2-methylindole-6-carbonitrile
CID 115020693
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476
2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile
CID 104714978
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
CID 66263871
2-[2-(cyclopropylamino)ethyl]-3-methylbenzimidazole-5-carbonitrile
CID 84629734
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118938285

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile (CID 123490148) is 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile is C=NC=CC=C(C)c1nc2ccc(C#N)cc2n1C1CC1.
What is the InChIKey of 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is HGJRYYQBNNUNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-12(4-3-9-19-2)17-20-15-8-5-13(11-18)10-16(15)21(17)14-6-7-14/h3-5,8-10,14H,2,6-7H2,1H3.
What are the key properties of 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile?
3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[5-(methylideneamino)penta-2,4-dien-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 123490148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).