methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate

C24H24N2O3 — CID 67160419

IUPACmethyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(C2=CC=C2)CC3)cc1
InChIInChI=1S/C24H24N2O3/c1-29-24(28)19-7-5-17(6-8-19)16-25-23(27)21-10-9-18-11-13-26(22-3-2-4-22)14-12-20(18)15-21/h2-10,15H,11-14,16H2,1H3,(H,25,27)
InChIKeyDIDHTKDNZQYCSD-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate

methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate (PubChem CID 67160419) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate
PubChem CID67160419
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Namemethyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(C2=CC=C2)CC3)cc1
InChIInChI=1S/C24H24N2O3/c1-29-24(28)19-7-5-17(6-8-19)16-25-23(27)21-10-9-18-11-13-26(22-3-2-4-22)14-12-20(18)15-21/h2-10,15H,11-14,16H2,1H3,(H,25,27)
InChIKeyDIDHTKDNZQYCSD-UHFFFAOYSA-N
XLogP3.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate 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

N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide
CID 67162735
3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161003
N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 67161587
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161575
3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67160968
N-[(4-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704146
N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 58277930
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate (CID 67160419) is methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(C2=CC=C2)CC3)cc1.
What is the InChIKey of methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate?
The InChIKey is DIDHTKDNZQYCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-29-24(28)19-7-5-17(6-8-19)16-25-23(27)21-10-9-18-11-13-26(22-3-2-4-22)14-12-20(18)15-21/h2-10,15H,11-14,16H2,1H3,(H,25,27).
What are the key properties of methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate?
methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate has a molecular weight of 388.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 67160419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).