(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate

C19H21NO3 — CID 18195643

IUPAC(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H21NO3/c1-13-8-14(2)10-17(9-13)12-23-19(22)18-6-4-16(5-7-18)11-20-15(3)21/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyHEBFCHVTJLKHQK-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.30
Rot. Bonds5

About (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate

(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate (PubChem CID 18195643) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate
PubChem CID18195643
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H21NO3/c1-13-8-14(2)10-17(9-13)12-23-19(22)18-6-4-16(5-7-18)11-20-15(3)21/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyHEBFCHVTJLKHQK-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)methyl 4-(acetamidomethyl)benzoate
CID 32887884
[2-(methylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195544
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
propyl 4-[[4-(acetamidomethyl)benzoyl]amino]benzoate
CID 18195951
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
2-(4-methoxyphenyl)ethyl 4-(acetamidomethyl)benzoate
CID 46819126
naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
4-(acetamidomethyl)benzoate
CID 4573914
4-(acetamidomethyl)benzoyl chloride
CID 13131539

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate?
The IUPAC name of (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate (CID 18195643) is (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCc2cc(C)cc(C)c2)cc1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate?
The InChIKey is HEBFCHVTJLKHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-8-14(2)10-17(9-13)12-23-19(22)18-6-4-16(5-7-18)11-20-15(3)21/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate?
(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate has a molecular weight of 311.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18195643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).