3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

C24H32Cl2N2O3 — CID 45264256

IUPAC3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)cc1)CC2.Cl
InChIInChI=1S/C24H31ClN2O3.ClH/c1-26(13-9-18-5-7-21(25)8-6-18)11-4-12-27-14-10-19-15-22(29-2)23(30-3)16-20(19)17-24(27)28;/h5-8,15-16H,4,9-14,17H2,1-3H3;1H
InChIKeyNLQWNDJYNHJOAS-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.27
Rot. Bonds9

About 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (PubChem CID 45264256) has the molecular formula C24H32Cl2N2O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
PubChem CID45264256
Molecular FormulaC24H32Cl2N2O3
Molecular Weight467.44 g/mol
Exact Mass466.18
IUPAC Name3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)cc1)CC2.Cl
InChIInChI=1S/C24H31ClN2O3.ClH/c1-26(13-9-18-5-7-21(25)8-6-18)11-4-12-27-14-10-19-15-22(29-2)23(30-3)16-20(19)17-24(27)28;/h5-8,15-16H,4,9-14,17H2,1-3H3;1H
InChIKeyNLQWNDJYNHJOAS-UHFFFAOYSA-N
XLogP4.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
3-[3-[2-(2,6-dichlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;tetrahydrochloride
CID 90664276
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
3-[3-[4-(4-amino-3,5-dibromophenyl)butyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319962
3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 13319943
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 3045381
3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 14896350
7,8-dimethoxy-3-[3-[methyl(4-naphthalen-2-yloxybutyl)amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 14099175
3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319944
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 14896318
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The IUPAC name of 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (CID 45264256) is 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The canonical SMILES for 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)cc1)CC2.Cl.
What is the InChIKey of 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The InChIKey is NLQWNDJYNHJOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3.ClH/c1-26(13-9-18-5-7-21(25)8-6-18)11-4-12-27-14-10-19-15-22(29-2)23(30-3)16-20(19)17-24(27)28;/h5-8,15-16H,4,9-14,17H2,1-3H3;1H.
What are the key properties of 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride has a molecular weight of 467.44 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is sourced from PubChem (CID 45264256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).