3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride

C26H38Cl2N2O3 — CID 13316677

IUPAC3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
SMILESCOc1ccc(CCN(C)CCCN2CCc3cc(C)c(C)cc3CC2=O)cc1OC.Cl.Cl
InChIInChI=1S/C26H36N2O3.2ClH/c1-19-15-22-10-14-28(26(29)18-23(22)16-20(19)2)12-6-11-27(3)13-9-21-7-8-24(30-4)25(17-21)31-5;;/h7-8,15-17H,6,9-14,18H2,1-5H3;2*1H
InChIKeyREFDJEGBQWEVFP-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.66
Rot. Bonds9

About 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride (PubChem CID 13316677) has the molecular formula C26H38Cl2N2O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride.

Molecular Properties

Compound Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
PubChem CID13316677
Molecular FormulaC26H38Cl2N2O3
Molecular Weight497.51 g/mol
Exact Mass496.23
IUPAC Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
SMILESCOc1ccc(CCN(C)CCCN2CCc3cc(C)c(C)cc3CC2=O)cc1OC.Cl.Cl
InChIInChI=1S/C26H36N2O3.2ClH/c1-19-15-22-10-14-28(26(29)18-23(22)16-20(19)2)12-6-11-27(3)13-9-21-7-8-24(30-4)25(17-21)31-5;;/h7-8,15-17H,6,9-14,18H2,1-5H3;2*1H
InChIKeyREFDJEGBQWEVFP-UHFFFAOYSA-N
XLogP4.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
3-[3-[2-(2,6-dichlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;tetrahydrochloride
CID 90664276
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-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
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-[[(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-[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-(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride?
The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride (CID 13316677) is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride.
What is the SMILES notation for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride?
The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride is COc1ccc(CCN(C)CCCN2CCc3cc(C)c(C)cc3CC2=O)cc1OC.Cl.Cl.
What is the InChIKey of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride?
The InChIKey is REFDJEGBQWEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3.2ClH/c1-19-15-22-10-14-28(26(29)18-23(22)16-20(19)2)12-6-11-27(3)13-9-21-7-8-24(30-4)25(17-21)31-5;;/h7-8,15-17H,6,9-14,18H2,1-5H3;2*1H.
What are the key properties of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride?
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride has a molecular weight of 497.51 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride is sourced from PubChem (CID 13316677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).