methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate

C19H21NO4 — CID 142683921

IUPACmethyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2ccccc2C)ccc1OC(C)=O
InChIInChI=1S/C19H21NO4/c1-13-6-4-5-7-15(13)10-11-20-16-8-9-18(24-14(2)21)17(12-16)19(22)23-3/h4-9,12,20H,10-11H2,1-3H3
InChIKeyYXGGPGNZJGJJOB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate

methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate (PubChem CID 142683921) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
PubChem CID142683921
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2ccccc2C)ccc1OC(C)=O
InChIInChI=1S/C19H21NO4/c1-13-6-4-5-7-15(13)10-11-20-16-8-9-18(24-14(2)21)17(12-16)19(22)23-3/h4-9,12,20H,10-11H2,1-3H3
InChIKeyYXGGPGNZJGJJOB-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
CID 142683865
methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
CID 142685265
methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
CID 69402138
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
CID 115935289
2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
CID 69401994
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
3-(3,4-dimethoxyanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 109019185
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
2-amino-5-[2-(2-methoxyphenyl)ethylamino]benzamide
CID 106262491
2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
CID 69402341
N-[2-(5-acetamido-2-methoxyphenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 110790394

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate?
The IUPAC name of methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate (CID 142683921) is methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate is COC(=O)c1cc(NCCc2ccccc2C)ccc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate?
The InChIKey is YXGGPGNZJGJJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-6-4-5-7-15(13)10-11-20-16-8-9-18(24-14(2)21)17(12-16)19(22)23-3/h4-9,12,20H,10-11H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate?
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate is sourced from PubChem (CID 142683921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).