1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one

C24H30N2O2 — CID 57401511

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN(C)Cc3ccccc3)cc2CC1
InChIInChI=1S/C24H30N2O2/c1-19(27)26-15-12-21-10-11-23(17-22(21)13-16-26)24(28)9-6-14-25(2)18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3
InChIKeyMKEMBRBRNLXWIB-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.73
Rot. Bonds7

About 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one (PubChem CID 57401511) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one
PubChem CID57401511
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN(C)Cc3ccccc3)cc2CC1
InChIInChI=1S/C24H30N2O2/c1-19(27)26-15-12-21-10-11-23(17-22(21)13-16-26)24(28)9-6-14-25(2)18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3
InChIKeyMKEMBRBRNLXWIB-UHFFFAOYSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one (CID 57401511) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one.
What is the SMILES notation for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one is CC(=O)N1CCc2ccc(C(=O)CCCN(C)Cc3ccccc3)cc2CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one?
The InChIKey is MKEMBRBRNLXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-19(27)26-15-12-21-10-11-23(17-22(21)13-16-26)24(28)9-6-14-25(2)18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one has a molecular weight of 378.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[benzyl(methyl)amino]butan-1-one is sourced from PubChem (CID 57401511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).