methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate

C24H27NO4 — CID 22329149

IUPACmethyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)C=CN3)cc1
InChIInChI=1S/C24H27NO4/c1-3-4-13-28-14-15-29-22-8-5-18(6-9-22)19-7-10-23-21(16-19)17-20(11-12-25-23)24(26)27-2/h5-12,16-17,25H,3-4,13-15H2,1-2H3
InChIKeyAODQRQQCNURSPQ-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.04
Rot. Bonds9

About methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate

methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate (PubChem CID 22329149) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate
PubChem CID22329149
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namemethyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)C=CN3)cc1
InChIInChI=1S/C24H27NO4/c1-3-4-13-28-14-15-29-22-8-5-18(6-9-22)19-7-10-23-21(16-19)17-20(11-12-25-23)24(26)27-2/h5-12,16-17,25H,3-4,13-15H2,1-2H3
InChIKeyAODQRQQCNURSPQ-UHFFFAOYSA-N
XLogP5.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-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 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol
CID 155204956
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
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 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
CID 158483188
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 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate (CID 22329149) is methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)C=CN3)cc1.
What is the InChIKey of methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate?
The InChIKey is AODQRQQCNURSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-4-13-28-14-15-29-22-8-5-18(6-9-22)19-7-10-23-21(16-19)17-20(11-12-25-23)24(26)27-2/h5-12,16-17,25H,3-4,13-15H2,1-2H3.
What are the key properties of methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate?
methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22329149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).