(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide

C17H24N6O2 — CID 95238276

IUPAC(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H24N6O2/c1-12(15(24)21-17(25)18-2)22-8-5-9-23(11-10-22)16-19-13-6-3-4-7-14(13)20-16/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20)(H2,18,21,24,25)/t12-/m1/s1
InChIKeyQTHNQTNOUMVAJU-GFCCVEGCSA-N
MW344.42 g/mol
LogP0.92
Rot. Bonds3

About (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide

(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 95238276) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID95238276
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H24N6O2/c1-12(15(24)21-17(25)18-2)22-8-5-9-23(11-10-22)16-19-13-6-3-4-7-14(13)20-16/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20)(H2,18,21,24,25)/t12-/m1/s1
InChIKeyQTHNQTNOUMVAJU-GFCCVEGCSA-N
XLogP0.92
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 86892404
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 86885539
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 86885538
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
N-(methylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]propanamide
CID 18086306
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8703867
2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
CID 86892522
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
(2S)-2-[4-(1H-indol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)propanamide
CID 94812566
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 86885522
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide (CID 95238276) is (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is QTHNQTNOUMVAJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12(15(24)21-17(25)18-2)22-8-5-9-23(11-10-22)16-19-13-6-3-4-7-14(13)20-16/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20)(H2,18,21,24,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 344.42 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 95238276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).