3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone

C19H24N6O — CID 137342171

IUPAC3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCN(CCCn2ccnc2)CC1
InChIInChI=1S/C19H24N6O/c26-19(16-3-4-17-18(13-16)22-14-21-17)25-9-2-7-23(11-12-25)6-1-8-24-10-5-20-15-24/h3-5,10,13-15H,1-2,6-9,11-12H2,(H,21,22)
InChIKeyJCZSHQUSVUNTNN-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.00
Rot. Bonds5

About 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone

3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 137342171) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID137342171
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCN(CCCn2ccnc2)CC1
InChIInChI=1S/C19H24N6O/c26-19(16-3-4-17-18(13-16)22-14-21-17)25-9-2-7-23(11-12-25)6-1-8-24-10-5-20-15-24/h3-5,10,13-15H,1-2,6-9,11-12H2,(H,21,22)
InChIKeyJCZSHQUSVUNTNN-UHFFFAOYSA-N
XLogP2.00
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340057
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533249
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90533257
(3,4-difluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788576
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone (CID 137342171) is 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCCN(CCCn2ccnc2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JCZSHQUSVUNTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c26-19(16-3-4-17-18(13-16)22-14-21-17)25-9-2-7-23(11-12-25)6-1-8-24-10-5-20-15-24/h3-5,10,13-15H,1-2,6-9,11-12H2,(H,21,22).
What are the key properties of 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 352.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137342171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).