3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

C19H24N6O — CID 137340057

IUPAC3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CCN1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C19H24N6O/c1-23-10-6-20-18(23)5-9-24-7-2-8-25(12-11-24)19(26)15-3-4-16-17(13-15)22-14-21-16/h3-4,6,10,13-14H,2,5,7-9,11-12H2,1H3,(H,21,22)
InChIKeyHGVDEOCAEPWGSG-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.69
Rot. Bonds4

About 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137340057) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID137340057
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CCN1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C19H24N6O/c1-23-10-6-20-18(23)5-9-24-7-2-8-25(12-11-24)19(26)15-3-4-16-17(13-15)22-14-21-16/h3-4,6,10,13-14H,2,5,7-9,11-12H2,1H3,(H,21,22)
InChIKeyHGVDEOCAEPWGSG-UHFFFAOYSA-N
XLogP1.69
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone
CID 137342171
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137335043
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410
(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137338230
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138380513
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 137340057) is 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is Cn1ccnc1CCN1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HGVDEOCAEPWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-23-10-6-20-18(23)5-9-24-7-2-8-25(12-11-24)19(26)15-3-4-16-17(13-15)22-14-21-16/h3-4,6,10,13-14H,2,5,7-9,11-12H2,1H3,(H,21,22).
What are the key properties of 3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 352.44 g/mol, XLogP of 1.69, 4 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-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137340057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).