7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one

C25H35N3O3 — CID 57162237

IUPAC7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCN(C)c1ccccc1)CC2
InChIInChI=1S/C25H35N3O3/c1-26(15-16-27(2)22-9-6-5-7-10-22)12-8-13-28-14-11-20-17-23(30-3)24(31-4)18-21(20)19-25(28)29/h5-7,9-10,17-18H,8,11-16,19H2,1-4H3
InChIKeySFOCIDOSMLVLKP-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.09
Rot. Bonds10

About 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one

7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 57162237) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID57162237
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCN(C)c1ccccc1)CC2
InChIInChI=1S/C25H35N3O3/c1-26(15-16-27(2)22-9-6-5-7-10-22)12-8-13-28-14-11-20-17-23(30-3)24(31-4)18-21(20)19-25(28)29/h5-7,9-10,17-18H,8,11-16,19H2,1-4H3
InChIKeySFOCIDOSMLVLKP-UHFFFAOYSA-N
XLogP3.09
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-dimethoxy-3-[3-[methyl(4-naphthalen-2-yloxybutyl)amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 14099175
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-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
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-(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)-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-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
CID 57295679
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
7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 70385457

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one (CID 57162237) is 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCN(C)c1ccccc1)CC2.
What is the InChIKey of 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is SFOCIDOSMLVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-26(15-16-27(2)22-9-6-5-7-10-22)12-8-13-28-14-11-20-17-23(30-3)24(31-4)18-21(20)19-25(28)29/h5-7,9-10,17-18H,8,11-16,19H2,1-4H3.
What are the key properties of 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 425.57 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 57162237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).