4-(1,4-diazepan-1-yl)-1H-benzimidazole

C12H16N4 — CID 13180229

IUPAC4-(1,4-diazepan-1-yl)-1H-benzimidazole
SMILESc1cc(N2CCCNCC2)c2nc[nH]c2c1
InChIInChI=1S/C12H16N4/c1-3-10-12(15-9-14-10)11(4-1)16-7-2-5-13-6-8-16/h1,3-4,9,13H,2,5-8H2,(H,14,15)
InChIKeyJNXCDLOBBYSQFS-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.36
Rot. Bonds1

About 4-(1,4-diazepan-1-yl)-1H-benzimidazole

4-(1,4-diazepan-1-yl)-1H-benzimidazole (PubChem CID 13180229) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-1H-benzimidazole
PubChem CID13180229
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name4-(1,4-diazepan-1-yl)-1H-benzimidazole
SMILESc1cc(N2CCCNCC2)c2nc[nH]c2c1
InChIInChI=1S/C12H16N4/c1-3-10-12(15-9-14-10)11(4-1)16-7-2-5-13-6-8-16/h1,3-4,9,13H,2,5-8H2,(H,14,15)
InChIKeyJNXCDLOBBYSQFS-UHFFFAOYSA-N
XLogP1.36
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-1H-benzimidazole?
The IUPAC name of 4-(1,4-diazepan-1-yl)-1H-benzimidazole (CID 13180229) is 4-(1,4-diazepan-1-yl)-1H-benzimidazole.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-1H-benzimidazole?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-1H-benzimidazole is c1cc(N2CCCNCC2)c2nc[nH]c2c1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-1H-benzimidazole?
The InChIKey is JNXCDLOBBYSQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-10-12(15-9-14-10)11(4-1)16-7-2-5-13-6-8-16/h1,3-4,9,13H,2,5-8H2,(H,14,15).
What are the key properties of 4-(1,4-diazepan-1-yl)-1H-benzimidazole?
4-(1,4-diazepan-1-yl)-1H-benzimidazole has a molecular weight of 216.29 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-1H-benzimidazole is sourced from PubChem (CID 13180229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).