2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide

C20H20N6O — CID 17452731

IUPAC2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C20H20N6O/c27-20(13-26-18-7-4-3-6-15(18)23-24-26)21-14-9-10-17-16(12-14)22-19-8-2-1-5-11-25(17)19/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,21,27)
InChIKeyFVGGNKVEGPOCFP-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.15
Rot. Bonds3

About 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide

2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide (PubChem CID 17452731) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
PubChem CID17452731
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C20H20N6O/c27-20(13-26-18-7-4-3-6-15(18)23-24-26)21-14-9-10-17-16(12-14)22-19-8-2-1-5-11-25(17)19/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,21,27)
InChIKeyFVGGNKVEGPOCFP-UHFFFAOYSA-N
XLogP3.15
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 162786952
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
N-[4-(azepan-1-yl)phenyl]-2-(benzotriazol-1-yl)acetamide
CID 17421387
2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 18278427
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 34212590
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 119829292
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 18227851
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323
2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide (CID 17452731) is 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide is O=C(Cn1nnc2ccccc21)Nc1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The InChIKey is FVGGNKVEGPOCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c27-20(13-26-18-7-4-3-6-15(18)23-24-26)21-14-9-10-17-16(12-14)22-19-8-2-1-5-11-25(17)19/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,21,27).
What are the key properties of 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide has a molecular weight of 360.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide is sourced from PubChem (CID 17452731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).