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

C21H32N2O2 — CID 57394546

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one
SMILESCCCN(CC)CCCC(=O)c1ccc2c(c1)CCN(C(C)=O)CC2
InChIInChI=1S/C21H32N2O2/c1-4-12-22(5-2)13-6-7-21(25)20-9-8-18-10-14-23(17(3)24)15-11-19(18)16-20/h8-9,16H,4-7,10-15H2,1-3H3
InChIKeyCZOLBFAMTQSBCI-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.33
Rot. Bonds8

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

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one (PubChem CID 57394546) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one
PubChem CID57394546
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one
SMILESCCCN(CC)CCCC(=O)c1ccc2c(c1)CCN(C(C)=O)CC2
InChIInChI=1S/C21H32N2O2/c1-4-12-22(5-2)13-6-7-21(25)20-9-8-18-10-14-23(17(3)24)15-11-19(18)16-20/h8-9,16H,4-7,10-15H2,1-3H3
InChIKeyCZOLBFAMTQSBCI-UHFFFAOYSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one (CID 57394546) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one.
What is the SMILES notation for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one is CCCN(CC)CCCC(=O)c1ccc2c(c1)CCN(C(C)=O)CC2.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one?
The InChIKey is CZOLBFAMTQSBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-4-12-22(5-2)13-6-7-21(25)20-9-8-18-10-14-23(17(3)24)15-11-19(18)16-20/h8-9,16H,4-7,10-15H2,1-3H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[ethyl(propyl)amino]butan-1-one has a molecular weight of 344.50 g/mol, XLogP of 3.33, 8 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-[ethyl(propyl)amino]butan-1-one is sourced from PubChem (CID 57394546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).