ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate

C23H31NO2 — CID 142306760

IUPACethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate
SMILESCCOC(=O)c1cc(Cc2ccccc2)cc(C(C)C(C)(C)C)c1NC
InChIInChI=1S/C23H31NO2/c1-7-26-22(25)20-15-18(13-17-11-9-8-10-12-17)14-19(21(20)24-6)16(2)23(3,4)5/h8-12,14-16,24H,7,13H2,1-6H3
InChIKeyKFZFVEMYQQXILZ-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.65
Rot. Bonds6

About ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate

ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate (PubChem CID 142306760) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate
PubChem CID142306760
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Nameethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate
SMILESCCOC(=O)c1cc(Cc2ccccc2)cc(C(C)C(C)(C)C)c1NC
InChIInChI=1S/C23H31NO2/c1-7-26-22(25)20-15-18(13-17-11-9-8-10-12-17)14-19(21(20)24-6)16(2)23(3,4)5/h8-12,14-16,24H,7,13H2,1-6H3
InChIKeyKFZFVEMYQQXILZ-UHFFFAOYSA-N
XLogP5.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)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

ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 6-benzyl-4-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylate
CID 134352008
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
ethyl 5-benzyl-2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204968
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate?
The IUPAC name of ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate (CID 142306760) is ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate.
What is the SMILES notation for ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate?
The canonical SMILES for ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate is CCOC(=O)c1cc(Cc2ccccc2)cc(C(C)C(C)(C)C)c1NC.
What is the InChIKey of ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate?
The InChIKey is KFZFVEMYQQXILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-7-26-22(25)20-15-18(13-17-11-9-8-10-12-17)14-19(21(20)24-6)16(2)23(3,4)5/h8-12,14-16,24H,7,13H2,1-6H3.
What are the key properties of ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate?
ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate has a molecular weight of 353.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-3-(3,3-dimethylbutan-2-yl)-2-(methylamino)benzoate is sourced from PubChem (CID 142306760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).