1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one

C22H27ClN2O — CID 134155451

IUPAC1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN(CCCCN1C(=O)CCCc2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O/c1-24(17-18-11-13-20(23)14-12-18)15-4-5-16-25-21-9-3-2-7-19(21)8-6-10-22(25)26/h2-3,7,9,11-14H,4-6,8,10,15-17H2,1H3
InChIKeyHQVKLPVLYHNYRH-UHFFFAOYSA-N
MW370.92 g/mol
LogP4.92
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 134155451) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID134155451
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN(CCCCN1C(=O)CCCc2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O/c1-24(17-18-11-13-20(23)14-12-18)15-4-5-16-25-21-9-3-2-7-19(21)8-6-10-22(25)26/h2-3,7,9,11-14H,4-6,8,10,15-17H2,1H3
InChIKeyHQVKLPVLYHNYRH-UHFFFAOYSA-N
XLogP4.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 134155451) is 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one is CN(CCCCN1C(=O)CCCc2ccccc21)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is HQVKLPVLYHNYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-24(17-18-11-13-20(23)14-12-18)15-4-5-16-25-21-9-3-2-7-19(21)8-6-10-22(25)26/h2-3,7,9,11-14H,4-6,8,10,15-17H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 370.92 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 134155451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).