methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate

C31H35NO5 — CID 22329110

IUPACmethyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3c2cccc(OC)c2)cc1
InChIInChI=1S/C31H35NO5/c1-4-5-17-36-18-19-37-28-12-9-23(10-13-28)24-11-14-30-26(20-24)21-25(31(33)35-3)15-16-32(30)27-7-6-8-29(22-27)34-2/h6-14,20-22H,4-5,15-19H2,1-3H3
InChIKeyWRGVGLIJSXLFLH-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.66
Rot. Bonds11

About methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate

methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 22329110) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID22329110
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Namemethyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3c2cccc(OC)c2)cc1
InChIInChI=1S/C31H35NO5/c1-4-5-17-36-18-19-37-28-12-9-23(10-13-28)24-11-14-30-26(20-24)21-25(31(33)35-3)15-16-32(30)27-7-6-8-29(22-27)34-2/h6-14,20-22H,4-5,15-19H2,1-3H3
InChIKeyWRGVGLIJSXLFLH-UHFFFAOYSA-N
XLogP6.66
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate with MolForge

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Related Compounds

methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate
CID 168797443
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329260
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013555
methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
CID 158483188
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013549
(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 160922466

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate (CID 22329110) is methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is WRGVGLIJSXLFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-4-5-17-36-18-19-37-28-12-9-23(10-13-28)24-11-14-30-26(20-24)21-25(31(33)35-3)15-16-32(30)27-7-6-8-29(22-27)34-2/h6-14,20-22H,4-5,15-19H2,1-3H3.
What are the key properties of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22329110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).