5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

C20H22N4O — CID 120639719

IUPAC5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
SMILESCc1ccc(N)cc1C(=O)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C20H22N4O/c1-13-6-7-14(21)11-16(13)20(25)22-15-8-9-18-17(12-15)23-19-5-3-2-4-10-24(18)19/h6-9,11-12H,2-5,10,21H2,1H3,(H,22,25)
InChIKeyMUHMHUSBXSOCTQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.91
Rot. Bonds2

About 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (PubChem CID 120639719) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.

Molecular Properties

Compound Name5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
PubChem CID120639719
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
SMILESCc1ccc(N)cc1C(=O)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C20H22N4O/c1-13-6-7-14(21)11-16(13)20(25)22-15-8-9-18-17(12-15)23-19-5-3-2-4-10-24(18)19/h6-9,11-12H,2-5,10,21H2,1H3,(H,22,25)
InChIKeyMUHMHUSBXSOCTQ-UHFFFAOYSA-N
XLogP3.91
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476
2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676
5-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120641130
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
4-pyrrolidin-1-ylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 16552567
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323
N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride
CID 120628975
5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120645609
4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 37311482
N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247
(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide
CID 129347182

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The IUPAC name of 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (CID 120639719) is 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.
What is the SMILES notation for 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The canonical SMILES for 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is Cc1ccc(N)cc1C(=O)Nc1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The InChIKey is MUHMHUSBXSOCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-6-7-14(21)11-16(13)20(25)22-15-8-9-18-17(12-15)23-19-5-3-2-4-10-24(18)19/h6-9,11-12H,2-5,10,21H2,1H3,(H,22,25).
What are the key properties of 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide has a molecular weight of 334.42 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is sourced from PubChem (CID 120639719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).