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

C17H26N2O — CID 63153399

IUPAC4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C17H26N2O/c1-14(2)18-11-5-10-17(20)19-12-6-9-15-7-3-4-8-16(15)13-19/h3-4,7-8,14,18H,5-6,9-13H2,1-2H3
InChIKeyIYFJSLOAYZVSIG-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.74
Rot. Bonds5

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

4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one (PubChem CID 63153399) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
PubChem CID63153399
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C17H26N2O/c1-14(2)18-11-5-10-17(20)19-12-6-9-15-7-3-4-8-16(15)13-19/h3-4,7-8,14,18H,5-6,9-13H2,1-2H3
InChIKeyIYFJSLOAYZVSIG-UHFFFAOYSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-2-amine
CID 63155176
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxo-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pentanamide
CID 110280517
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
CID 63153793
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
The IUPAC name of 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one (CID 63153399) is 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one.
What is the SMILES notation for 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
The canonical SMILES for 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one is CC(C)NCCCC(=O)N1CCCc2ccccc2C1.
What is the InChIKey of 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
The InChIKey is IYFJSLOAYZVSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14(2)18-11-5-10-17(20)19-12-6-9-15-7-3-4-8-16(15)13-19/h3-4,7-8,14,18H,5-6,9-13H2,1-2H3.
What are the key properties of 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one is sourced from PubChem (CID 63153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).