2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide

C17H27N3O — CID 63152635

IUPAC2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
SMILESCC(C)NC(CCN1CCCc2ccccc2C1)C(N)=O
InChIInChI=1S/C17H27N3O/c1-13(2)19-16(17(18)21)9-11-20-10-5-8-14-6-3-4-7-15(14)12-20/h3-4,6-7,13,16,19H,5,8-12H2,1-2H3,(H2,18,21)
InChIKeyGQWKJRGKWCTZQM-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.68
Rot. Bonds6

About 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide

2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide (PubChem CID 63152635) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide.

Molecular Properties

Compound Name2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
PubChem CID63152635
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
SMILESCC(C)NC(CCN1CCCc2ccccc2C1)C(N)=O
InChIInChI=1S/C17H27N3O/c1-13(2)19-16(17(18)21)9-11-20-10-5-8-14-6-3-4-7-15(14)12-20/h3-4,6-7,13,16,19H,5,8-12H2,1-2H3,(H2,18,21)
InChIKeyGQWKJRGKWCTZQM-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 55165611
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63153254
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-2-amine
CID 63155176
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
2-(propan-2-ylamino)-4-(4-propan-2-ylpiperazin-1-yl)butanamide
CID 55145462
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
2-amino-2-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanamide
CID 63152637
3-methyl-N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]butan-2-amine
CID 63153733
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]butan-2-amine
CID 63153432
2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide
CID 63054697
4-(4,4-dimethylazepan-1-yl)-2-(propan-2-ylamino)butanamide
CID 65281802

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide?
The IUPAC name of 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide (CID 63152635) is 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide.
What is the SMILES notation for 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide?
The canonical SMILES for 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide is CC(C)NC(CCN1CCCc2ccccc2C1)C(N)=O.
What is the InChIKey of 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide?
The InChIKey is GQWKJRGKWCTZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)19-16(17(18)21)9-11-20-10-5-8-14-6-3-4-7-15(14)12-20/h3-4,6-7,13,16,19H,5,8-12H2,1-2H3,(H2,18,21).
What are the key properties of 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide?
2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide has a molecular weight of 289.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide is sourced from PubChem (CID 63152635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).