3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione

C27H37N3O6 — CID 57295679

IUPAC3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
SMILESCOc1ccc(N(C)CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C(=O)C2=O)cc1OC
InChIInChI=1S/C27H37N3O6/c1-28(14-15-29(2)20-8-9-22(33-3)24(17-20)35-5)11-7-12-30-13-10-19-16-23(34-4)25(36-6)18-21(19)26(31)27(30)32/h8-9,16-18H,7,10-15H2,1-6H3
InChIKeyHHPIGUBCCHLSCD-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.75
Rot. Bonds12

About 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione

3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione (PubChem CID 57295679) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione.

Molecular Properties

Compound Name3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
PubChem CID57295679
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Name3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
SMILESCOc1ccc(N(C)CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C(=O)C2=O)cc1OC
InChIInChI=1S/C27H37N3O6/c1-28(14-15-29(2)20-8-9-22(33-3)24(17-20)35-5)11-7-12-30-13-10-19-16-23(34-4)25(36-6)18-21(19)26(31)27(30)32/h8-9,16-18H,7,10-15H2,1-6H3
InChIKeyHHPIGUBCCHLSCD-UHFFFAOYSA-N
XLogP2.75
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione
CID 70386140
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897684
2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 13327027
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-(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-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19897628

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione?
The IUPAC name of 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione (CID 57295679) is 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione.
What is the SMILES notation for 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione?
The canonical SMILES for 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione is COc1ccc(N(C)CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C(=O)C2=O)cc1OC.
What is the InChIKey of 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione?
The InChIKey is HHPIGUBCCHLSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-28(14-15-29(2)20-8-9-22(33-3)24(17-20)35-5)11-7-12-30-13-10-19-16-23(34-4)25(36-6)18-21(19)26(31)27(30)32/h8-9,16-18H,7,10-15H2,1-6H3.
What are the key properties of 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione?
3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione has a molecular weight of 499.61 g/mol, XLogP of 2.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione is sourced from PubChem (CID 57295679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).