benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol

C40H48N2O5 — CID 160952058

IUPACbenzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol
SMILESCN1CCCc2ccc(CC(=O)OCc3ccccc3)cc2C1.CO.O=C(Cc1ccc2c(c1)CNCCC2)OCc1ccccc1
InChIInChI=1S/C20H23NO2.C19H21NO2.CH4O/c1-21-11-5-8-18-10-9-17(12-19(18)14-21)13-20(22)23-15-16-6-3-2-4-7-16;21-19(22-14-15-5-2-1-3-6-15)12-16-8-9-17-7-4-10-20-13-18(17)11-16;1-2/h2-4,6-7,9-10,12H,5,8,11,13-15H2,1H3;1-3,5-6,8-9,11,20H,4,7,10,12-14H2;2H,1H3
InChIKeySVWSHBCPTWBUOX-UHFFFAOYSA-N
MW636.83 g/mol
LogP5.97
Rot. Bonds8

About benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol

benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol (PubChem CID 160952058) has the molecular formula C40H48N2O5 and a molecular weight of 636.83 g/mol. Its IUPAC name is benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol.

Molecular Properties

Compound Namebenzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol
PubChem CID160952058
Molecular FormulaC40H48N2O5
Molecular Weight636.83 g/mol
Exact Mass636.36
IUPAC Namebenzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol
SMILESCN1CCCc2ccc(CC(=O)OCc3ccccc3)cc2C1.CO.O=C(Cc1ccc2c(c1)CNCCC2)OCc1ccccc1
InChIInChI=1S/C20H23NO2.C19H21NO2.CH4O/c1-21-11-5-8-18-10-9-17(12-19(18)14-21)13-20(22)23-15-16-6-3-2-4-7-16;21-19(22-14-15-5-2-1-3-6-15)12-16-8-9-17-7-4-10-20-13-18(17)11-16;1-2/h2-4,6-7,9-10,12H,5,8,11,13-15H2,1H3;1-3,5-6,8-9,11,20H,4,7,10,12-14H2;2H,1H3
InChIKeySVWSHBCPTWBUOX-UHFFFAOYSA-N
XLogP5.97
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol with MolForge

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Related Compounds

benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
benzyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetate
CID 18792286
benzyl 3-(2-oxopiperazin-1-yl)propanoate
CID 67570499
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
8-ethyl-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
CID 75366017
2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 146530446
N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 115104802
2-(2-methyl-1,3-dihydroisoindol-5-yl)acetamide
CID 141413886
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 115104826
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol?
The IUPAC name of benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol (CID 160952058) is benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol.
What is the SMILES notation for benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol?
The canonical SMILES for benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol is CN1CCCc2ccc(CC(=O)OCc3ccccc3)cc2C1.CO.O=C(Cc1ccc2c(c1)CNCCC2)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol?
The InChIKey is SVWSHBCPTWBUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.C19H21NO2.CH4O/c1-21-11-5-8-18-10-9-17(12-19(18)14-21)13-20(22)23-15-16-6-3-2-4-7-16;21-19(22-14-15-5-2-1-3-6-15)12-16-8-9-17-7-4-10-20-13-18(17)11-16;1-2/h2-4,6-7,9-10,12H,5,8,11,13-15H2,1H3;1-3,5-6,8-9,11,20H,4,7,10,12-14H2;2H,1H3.
What are the key properties of benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol?
benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol has a molecular weight of 636.83 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol is sourced from PubChem (CID 160952058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).