3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide

C17H19N3O — CID 115935111

IUPAC3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
SMILESNC(=O)c1cccc(N)c1N1CCc2ccccc2CC1
InChIInChI=1S/C17H19N3O/c18-15-7-3-6-14(17(19)21)16(15)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-7H,8-11,18H2,(H2,19,21)
InChIKeyMQQJWAFUNDWIEX-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.97
Rot. Bonds2

About 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide

3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide (PubChem CID 115935111) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
PubChem CID115935111
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
SMILESNC(=O)c1cccc(N)c1N1CCc2ccccc2CC1
InChIInChI=1S/C17H19N3O/c18-15-7-3-6-14(17(19)21)16(15)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-7H,8-11,18H2,(H2,19,21)
InChIKeyMQQJWAFUNDWIEX-UHFFFAOYSA-N
XLogP1.97
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 112579159
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CID 114455598
3-amino-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzamide
CID 113399437
3-amino-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzamide
CID 112579335
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 61015190
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
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bis(2-aminobenzamide);platinum(2+)
CID 50912239

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
The IUPAC name of 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide (CID 115935111) is 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide.
What is the SMILES notation for 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
The canonical SMILES for 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide is NC(=O)c1cccc(N)c1N1CCc2ccccc2CC1.
What is the InChIKey of 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
The InChIKey is MQQJWAFUNDWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c18-15-7-3-6-14(17(19)21)16(15)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-7H,8-11,18H2,(H2,19,21).
What are the key properties of 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide has a molecular weight of 281.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide is sourced from PubChem (CID 115935111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).