5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C21H27NO4 — CID 12786880

IUPAC5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc(C2CN(C)CCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H27NO4/c1-22-9-8-15-11-20(25-4)21(26-5)12-16(15)17(13-22)14-6-7-18(23-2)19(10-14)24-3/h6-7,10-12,17H,8-9,13H2,1-5H3
InChIKeySEQZTZUVCODRIU-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.34
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 12786880) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID12786880
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc(C2CN(C)CCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H27NO4/c1-22-9-8-15-11-20(25-4)21(26-5)12-16(15)17(13-22)14-6-7-18(23-2)19(10-14)24-3/h6-7,10-12,17H,8-9,13H2,1-5H3
InChIKeySEQZTZUVCODRIU-UHFFFAOYSA-N
XLogP3.34
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
(Z)-but-2-enedioate;7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 20838253
7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
CID 134844984
4-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 68734998
4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline
CID 129389241
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one
CID 126508556
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
2-chloro-4-(3,4-dimethoxyphenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 21162131

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 12786880) is 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc(C2CN(C)CCc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is SEQZTZUVCODRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-22-9-8-15-11-20(25-4)21(26-5)12-16(15)17(13-22)14-6-7-18(23-2)19(10-14)24-3/h6-7,10-12,17H,8-9,13H2,1-5H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 357.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 12786880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).