methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate

C19H21ClN2O4 — CID 112972143

IUPACmethyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
SMILESCCc1ccc(OCCNC(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1
InChIInChI=1S/C19H21ClN2O4/c1-3-13-4-7-15(8-5-13)26-11-10-21-19(24)22-17-12-14(18(23)25-2)6-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyCCDTWJWOVHDXBB-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.89
Rot. Bonds7

About methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate

methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate (PubChem CID 112972143) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
PubChem CID112972143
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Namemethyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
SMILESCCc1ccc(OCCNC(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1
InChIInChI=1S/C19H21ClN2O4/c1-3-13-4-7-15(8-5-13)26-11-10-21-19(24)22-17-12-14(18(23)25-2)6-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyCCDTWJWOVHDXBB-UHFFFAOYSA-N
XLogP3.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112973218
methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976758
methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971593
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
1-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112976719
1-(2,4-dimethylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972093
1-[2-(4-ethylphenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 112972178
1-(2-ethyl-6-methylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972102
4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
CID 109025961
1-(2,5-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976444

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate (CID 112972143) is methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate is CCc1ccc(OCCNC(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1.
What is the InChIKey of methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate?
The InChIKey is CCDTWJWOVHDXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-3-13-4-7-15(8-5-13)26-11-10-21-19(24)22-17-12-14(18(23)25-2)6-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate?
methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate has a molecular weight of 376.84 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 112972143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).