methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate

C18H21NO3 — CID 18803458

IUPACmethyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cccc(C)c1NCCOc1ccccc1C
InChIInChI=1S/C18H21NO3/c1-13-7-4-5-10-16(13)22-12-11-19-17-14(2)8-6-9-15(17)18(20)21-3/h4-10,19H,11-12H2,1-3H3
InChIKeyGQCKMFQWVONFFX-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.58
Rot. Bonds6

About methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate

methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate (PubChem CID 18803458) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
PubChem CID18803458
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cccc(C)c1NCCOc1ccccc1C
InChIInChI=1S/C18H21NO3/c1-13-7-4-5-10-16(13)22-12-11-19-17-14(2)8-6-9-15(17)18(20)21-3/h4-10,19H,11-12H2,1-3H3
InChIKeyGQCKMFQWVONFFX-UHFFFAOYSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]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

methyl 3-chloro-2-[4-(2-methylphenoxy)butylamino]benzoate
CID 18803769
methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
CID 18803506
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
CID 18803680
2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
CID 18803400
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
CID 115935289
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
1-tert-butyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969797

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate?
The IUPAC name of methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate (CID 18803458) is methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate?
The canonical SMILES for methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate is COC(=O)c1cccc(C)c1NCCOc1ccccc1C.
What is the InChIKey of methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate?
The InChIKey is GQCKMFQWVONFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-7-4-5-10-16(13)22-12-11-19-17-14(2)8-6-9-15(17)18(20)21-3/h4-10,19H,11-12H2,1-3H3.
What are the key properties of methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate?
methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate is sourced from PubChem (CID 18803458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).