3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile

C18H16N6 — CID 54494001

IUPAC3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(Cc3nc4ccccc4[nH]3)n(CCN)c2c1
InChIInChI=1S/C18H16N6/c19-7-8-24-16-9-12(11-20)5-6-15(16)23-18(24)10-17-21-13-3-1-2-4-14(13)22-17/h1-6,9H,7-8,10,19H2,(H,21,22)
InChIKeyXXTYIMXRFVRRQP-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.33
Rot. Bonds4

About 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile

3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 54494001) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID54494001
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(Cc3nc4ccccc4[nH]3)n(CCN)c2c1
InChIInChI=1S/C18H16N6/c19-7-8-24-16-9-12(11-20)5-6-15(16)23-18(24)10-17-21-13-3-1-2-4-14(13)22-17/h1-6,9H,7-8,10,19H2,(H,21,22)
InChIKeyXXTYIMXRFVRRQP-UHFFFAOYSA-N
XLogP2.33
TPSA96.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
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CID 139915466
2-[2-[[1-(3-phenylpropyl)benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]guanidine
CID 141002899
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70081461
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 134276581
3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
CID 104712639
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile (CID 54494001) is 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(Cc3nc4ccccc4[nH]3)n(CCN)c2c1.
What is the InChIKey of 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is XXTYIMXRFVRRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c19-7-8-24-16-9-12(11-20)5-6-15(16)23-18(24)10-17-21-13-3-1-2-4-14(13)22-17/h1-6,9H,7-8,10,19H2,(H,21,22).
What are the key properties of 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile?
3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 316.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-(1H-benzimidazol-2-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 54494001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).