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

C19H22N2O4 — CID 108884001

IUPACmethyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCCCOc2ccccc2C)c1
InChIInChI=1S/C19H22N2O4/c1-14-7-3-4-10-17(14)25-12-6-11-20-19(23)21-16-9-5-8-15(13-16)18(22)24-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H2,20,21,23)
InChIKeyMPFYSSZQNSIBHO-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.37
Rot. Bonds7

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

methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate (PubChem CID 108884001) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
PubChem CID108884001
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCCCOc2ccccc2C)c1
InChIInChI=1S/C19H22N2O4/c1-14-7-3-4-10-17(14)25-12-6-11-20-19(23)21-16-9-5-8-15(13-16)18(22)24-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H2,20,21,23)
InChIKeyMPFYSSZQNSIBHO-UHFFFAOYSA-N
XLogP3.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

1-(3-hydroxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883694
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
methyl 3-[2-(4-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 108990581
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-(4-ethoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883788
1-(2,6-diethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883771
1-(4-acetylphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969860
1-(3-acetylphenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970277
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate (CID 108884001) is methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCCCOc2ccccc2C)c1.
What is the InChIKey of methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate?
The InChIKey is MPFYSSZQNSIBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-14-7-3-4-10-17(14)25-12-6-11-20-19(23)21-16-9-5-8-15(13-16)18(22)24-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H2,20,21,23).
What are the key properties of methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate?
methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate is sourced from PubChem (CID 108884001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).