7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine

C21H27NO3 — CID 12570813

IUPAC7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine
SMILESCOc1cccc(C2c3cc(OC)c(OC)cc3CCNC2(C)C)c1
InChIInChI=1S/C21H27NO3/c1-21(2)20(15-7-6-8-16(11-15)23-3)17-13-19(25-5)18(24-4)12-14(17)9-10-22-21/h6-8,11-13,20,22H,9-10H2,1-5H3
InChIKeyLQCDGILHGYKSEV-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.77
Rot. Bonds4

About 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine

7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine (PubChem CID 12570813) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine
PubChem CID12570813
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine
SMILESCOc1cccc(C2c3cc(OC)c(OC)cc3CCNC2(C)C)c1
InChIInChI=1S/C21H27NO3/c1-21(2)20(15-7-6-8-16(11-15)23-3)17-13-19(25-5)18(24-4)12-14(17)9-10-22-21/h6-8,11-13,20,22H,9-10H2,1-5H3
InChIKeyLQCDGILHGYKSEV-UHFFFAOYSA-N
XLogP3.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
CID 12640128
3-(3-methoxyphenyl)-2,2-dimethylpyrrolidine;hydrochloride
CID 170914264
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 22643314
(1S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 7010656
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
6-methoxy-1-[3-(2-phenylethoxy)phenyl]-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4257573
6,7-dimethoxy-1-(6-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
CID 5138139
4-fluoro-3-(3-methoxyphenyl)-4-methylpiperidine
CID 84725231
(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine?
The IUPAC name of 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine (CID 12570813) is 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine is COc1cccc(C2c3cc(OC)c(OC)cc3CCNC2(C)C)c1.
What is the InChIKey of 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine?
The InChIKey is LQCDGILHGYKSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2)20(15-7-6-8-16(11-15)23-3)17-13-19(25-5)18(24-4)12-14(17)9-10-22-21/h6-8,11-13,20,22H,9-10H2,1-5H3.
What are the key properties of 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine?
7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine has a molecular weight of 341.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 12570813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).