methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate

C18H19ClN2O4 — CID 108877937

IUPACmethyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H19ClN2O4/c1-11-8-13(9-12(2)16(11)19)25-10-20-18(23)21-15-7-5-4-6-14(15)17(22)24-3/h4-9H,10H2,1-3H3,(H2,20,21,23)
InChIKeyWNRSEDNELZKRKH-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate

methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate (PubChem CID 108877937) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
PubChem CID108877937
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H19ClN2O4/c1-11-8-13(9-12(2)16(11)19)25-10-20-18(23)21-15-7-5-4-6-14(15)17(22)24-3/h4-9H,10H2,1-3H3,(H2,20,21,23)
InChIKeyWNRSEDNELZKRKH-UHFFFAOYSA-N
XLogP3.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
CID 108880175
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870
1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878147
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974199
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 108877934
methyl 2-[(2-ethoxyphenoxy)methylcarbamoylamino]benzoate
CID 108877191
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
methyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-methylbenzoate
CID 9349582
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 1294805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate (CID 108877937) is methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate?
The InChIKey is WNRSEDNELZKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-11-8-13(9-12(2)16(11)19)25-10-20-18(23)21-15-7-5-4-6-14(15)17(22)24-3/h4-9H,10H2,1-3H3,(H2,20,21,23).
What are the key properties of methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate?
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate has a molecular weight of 362.81 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108877937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).