1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole

C19H21ClN4 — CID 71646483

IUPAC1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole
SMILESClc1cccc(Cn2c(N3CCCNCC3)nc3ccccc32)c1
InChIInChI=1S/C19H21ClN4/c20-16-6-3-5-15(13-16)14-24-18-8-2-1-7-17(18)22-19(24)23-11-4-9-21-10-12-23/h1-3,5-8,13,21H,4,9-12,14H2
InChIKeyVAPNZYBJJQIMSP-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.54
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole

1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole (PubChem CID 71646483) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole
PubChem CID71646483
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole
SMILESClc1cccc(Cn2c(N3CCCNCC3)nc3ccccc32)c1
InChIInChI=1S/C19H21ClN4/c20-16-6-3-5-15(13-16)14-24-18-8-2-1-7-17(18)22-19(24)23-11-4-9-21-10-12-23/h1-3,5-8,13,21H,4,9-12,14H2
InChIKeyVAPNZYBJJQIMSP-UHFFFAOYSA-N
XLogP3.54
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-(1,5-diazocan-1-yl)benzimidazole
CID 19957526
1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-4-ol
CID 71649830
(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97169373
2-[2-(1,4-diazepan-1-yl)benzimidazol-1-yl]ethanol;hydroiodide
CID 86583903
6-chloro-1-[(3-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzimidazole
CID 10714425
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole
CID 22636344
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174396
2-(2-piperazin-1-ylbenzimidazol-1-yl)ethanamine
CID 83417374
2-benzyl-1-[(3-chlorophenyl)methyl]benzimidazole
CID 18879539
1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole
CID 18464495
tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
CID 71647025

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole (CID 71646483) is 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole is Clc1cccc(Cn2c(N3CCCNCC3)nc3ccccc32)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole?
The InChIKey is VAPNZYBJJQIMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c20-16-6-3-5-15(13-16)14-24-18-8-2-1-7-17(18)22-19(24)23-11-4-9-21-10-12-23/h1-3,5-8,13,21H,4,9-12,14H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole?
1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole has a molecular weight of 340.86 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole is sourced from PubChem (CID 71646483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).