methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate

C20H23NO3 — CID 47013483

IUPACmethyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1c(C)cc(C)c(C(C)=O)c1C
InChIInChI=1S/C20H23NO3/c1-12-10-13(2)19(15(4)22)14(3)17(12)11-21-18-9-7-6-8-16(18)20(23)24-5/h6-10,21H,11H2,1-5H3
InChIKeyQQVZBILDNDGARN-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate

methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate (PubChem CID 47013483) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate
PubChem CID47013483
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1c(C)cc(C)c(C(C)=O)c1C
InChIInChI=1S/C20H23NO3/c1-12-10-13(2)19(15(4)22)14(3)17(12)11-21-18-9-7-6-8-16(18)20(23)24-5/h6-10,21H,11H2,1-5H3
InChIKeyQQVZBILDNDGARN-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 75402139
methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate
CID 43139457
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
CID 31626050
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-[(3-hydroxy-2,4-dimethylanilino)methyl]benzoate
CID 43790151
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate?
The IUPAC name of methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate (CID 47013483) is methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate is COC(=O)c1ccccc1NCc1c(C)cc(C)c(C(C)=O)c1C.
What is the InChIKey of methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate?
The InChIKey is QQVZBILDNDGARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-12-10-13(2)19(15(4)22)14(3)17(12)11-21-18-9-7-6-8-16(18)20(23)24-5/h6-10,21H,11H2,1-5H3.
What are the key properties of methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate?
methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate has a molecular weight of 325.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate is sourced from PubChem (CID 47013483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).