2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole

C16H17N3 — CID 174643970

IUPAC2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole
SMILESCC(Cc1nc2ccccc2[nH]1)C1=CC=CC=CN1
InChIInChI=1S/C16H17N3/c1-12(13-7-3-2-6-10-17-13)11-16-18-14-8-4-5-9-15(14)19-16/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyHVGZNUFZYOHWQX-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.30
Rot. Bonds3

About 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole

2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole (PubChem CID 174643970) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole
PubChem CID174643970
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole
SMILESCC(Cc1nc2ccccc2[nH]1)C1=CC=CC=CN1
InChIInChI=1S/C16H17N3/c1-12(13-7-3-2-6-10-17-13)11-16-18-14-8-4-5-9-15(14)19-16/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyHVGZNUFZYOHWQX-UHFFFAOYSA-N
XLogP3.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole (CID 174643970) is 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole is CC(Cc1nc2ccccc2[nH]1)C1=CC=CC=CN1.
What is the InChIKey of 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole?
The InChIKey is HVGZNUFZYOHWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12(13-7-3-2-6-10-17-13)11-16-18-14-8-4-5-9-15(14)19-16/h2-10,12,17H,11H2,1H3,(H,18,19).
What are the key properties of 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole?
2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole has a molecular weight of 251.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-azepin-2-yl)propyl]-1H-benzimidazole is sourced from PubChem (CID 174643970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).