6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole

C14H16N4O — CID 169354322

IUPAC6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole
SMILESO=C=Nc1ccc2nc(CN3CCCCC3)[nH]c2c1
InChIInChI=1S/C14H16N4O/c19-10-15-11-4-5-12-13(8-11)17-14(16-12)9-18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyKQSXOQDXOCZSMB-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.52
Rot. Bonds3

About 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole

6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole (PubChem CID 169354322) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole
PubChem CID169354322
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole
SMILESO=C=Nc1ccc2nc(CN3CCCCC3)[nH]c2c1
InChIInChI=1S/C14H16N4O/c19-10-15-11-4-5-12-13(8-11)17-14(16-12)9-18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyKQSXOQDXOCZSMB-UHFFFAOYSA-N
XLogP2.52
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(piperidin-1-ylmethyl)-6-pyrrolidin-1-yl-1H-benzimidazole
CID 168514262
6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole
CID 169354820
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
5,6-difluoro-2-(piperidin-1-ylmethyl)-1H-benzimidazole
CID 82336660
4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 169371979
2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 169352881
(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea
CID 24835910
2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine
CID 61418378
2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole
CID 62823587
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
2-(piperazin-1-ylmethyl)-3H-benzimidazol-5-ol
CID 81431285
2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine
CID 65283216

Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole?
The IUPAC name of 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole (CID 169354322) is 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole.
What is the SMILES notation for 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole?
The canonical SMILES for 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole is O=C=Nc1ccc2nc(CN3CCCCC3)[nH]c2c1.
What is the InChIKey of 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole?
The InChIKey is KQSXOQDXOCZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c19-10-15-11-4-5-12-13(8-11)17-14(16-12)9-18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole?
6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole has a molecular weight of 256.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole is sourced from PubChem (CID 169354322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).