2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one

C18H26N2O — CID 104525240

IUPAC2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCCCNC(CN1CCCc2ccccc2C1=O)C1CC1
InChIInChI=1S/C18H26N2O/c1-2-11-19-17(15-9-10-15)13-20-12-5-7-14-6-3-4-8-16(14)18(20)21/h3-4,6,8,15,17,19H,2,5,7,9-13H2,1H3
InChIKeyMCSRAPSSZSQFLO-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104525240) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104525240
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCCCNC(CN1CCCc2ccccc2C1=O)C1CC1
InChIInChI=1S/C18H26N2O/c1-2-11-19-17(15-9-10-15)13-20-12-5-7-14-6-3-4-8-16(14)18(20)21/h3-4,6,8,15,17,19H,2,5,7,9-13H2,1H3
InChIKeyMCSRAPSSZSQFLO-UHFFFAOYSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422900
2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103072998
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
1-[2-cyclopropyl-2-(propylamino)ethyl]pyridin-4-one
CID 63914624
2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103065874
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525998
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 104525240) is 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one is CCCNC(CN1CCCc2ccccc2C1=O)C1CC1.
What is the InChIKey of 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is MCSRAPSSZSQFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-11-19-17(15-9-10-15)13-20-12-5-7-14-6-3-4-8-16(14)18(20)21/h3-4,6,8,15,17,19H,2,5,7,9-13H2,1H3.
What are the key properties of 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104525240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).