3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

C29H40N2O5 — CID 50902958

IUPAC3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(CCN(C)C2CCCC(N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIInChI=1S/C29H40N2O5/c1-30(13-11-20-9-10-25(33-2)26(15-20)34-3)23-7-6-8-24(19-23)31-14-12-21-16-27(35-4)28(36-5)17-22(21)18-29(31)32/h9-10,15-17,23-24H,6-8,11-14,18-19H2,1-5H3
InChIKeyIUAVZEYOWYFRAS-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.13
Rot. Bonds9

About 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 50902958) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID50902958
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(CCN(C)C2CCCC(N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIInChI=1S/C29H40N2O5/c1-30(13-11-20-9-10-25(33-2)26(15-20)34-3)23-7-6-8-24(19-23)31-14-12-21-16-27(35-4)28(36-5)17-22(21)18-29(31)32/h9-10,15-17,23-24H,6-8,11-14,18-19H2,1-5H3
InChIKeyIUAVZEYOWYFRAS-UHFFFAOYSA-N
XLogP4.13
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 123475473
3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 70807055
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
CID 42381221
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 56908817
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (CID 50902958) is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is COc1ccc(CCN(C)C2CCCC(N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC.
What is the InChIKey of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is IUAVZEYOWYFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-30(13-11-20-9-10-25(33-2)26(15-20)34-3)23-7-6-8-24(19-23)31-14-12-21-16-27(35-4)28(36-5)17-22(21)18-29(31)32/h9-10,15-17,23-24H,6-8,11-14,18-19H2,1-5H3.
What are the key properties of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 496.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 50902958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).