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

C29H31NO4 — CID 22329268

IUPACmethyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCOc1ccccc1-c1ccc2c(c1)C=C(C(=O)OC)CCN2Cc1ccccc1OC
InChIInChI=1S/C29H31NO4/c1-4-17-34-28-12-8-6-10-25(28)21-13-14-26-24(18-21)19-22(29(31)33-3)15-16-30(26)20-23-9-5-7-11-27(23)32-2/h5-14,18-19H,4,15-17,20H2,1-3H3
InChIKeyHYDLKPAZLXEDQC-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.12
Rot. Bonds8

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

methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 22329268) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID22329268
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Namemethyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCOc1ccccc1-c1ccc2c(c1)C=C(C(=O)OC)CCN2Cc1ccccc1OC
InChIInChI=1S/C29H31NO4/c1-4-17-34-28-12-8-6-10-25(28)21-13-14-26-24(18-21)19-22(29(31)33-3)15-16-30(26)20-23-9-5-7-11-27(23)32-2/h5-14,18-19H,4,15-17,20H2,1-3H3
InChIKeyHYDLKPAZLXEDQC-UHFFFAOYSA-N
XLogP6.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
[4-(2-propoxyphenyl)phenyl]methylcarbamic acid
CID 67457846
3-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 70040357
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
methyl 4-[2-(3-aminopropoxy)phenyl]benzoate
CID 170456514
methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
CID 158483188
7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 79781443
3-(2-methoxyphenyl)-N'-[2-(2-phenylphenoxy)acetyl]propanehydrazide
CID 9470380
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
N-[4-(2-ethylphenyl)-2-methoxyphenyl]acetamide
CID 56716418
2-(4-propoxyazulen-6-yl)acetic acid
CID 67554086

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate (CID 22329268) is methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate is CCCOc1ccccc1-c1ccc2c(c1)C=C(C(=O)OC)CCN2Cc1ccccc1OC.
What is the InChIKey of methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is HYDLKPAZLXEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-4-17-34-28-12-8-6-10-25(28)21-13-14-26-24(18-21)19-22(29(31)33-3)15-16-30(26)20-23-9-5-7-11-27(23)32-2/h5-14,18-19H,4,15-17,20H2,1-3H3.
What are the key properties of methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22329268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).