2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid

C18H20N2O4 — CID 108879120

IUPAC2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid
SMILESCc1ccc(OCNC(=O)Nc2ccc(CC(=O)O)cc2)cc1C
InChIInChI=1S/C18H20N2O4/c1-12-3-8-16(9-13(12)2)24-11-19-18(23)20-15-6-4-14(5-7-15)10-17(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyYCRZOIFSGUIHFX-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.09
Rot. Bonds6

About 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid

2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid (PubChem CID 108879120) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid
PubChem CID108879120
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid
SMILESCc1ccc(OCNC(=O)Nc2ccc(CC(=O)O)cc2)cc1C
InChIInChI=1S/C18H20N2O4/c1-12-3-8-16(9-13(12)2)24-11-19-18(23)20-15-6-4-14(5-7-15)10-17(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyYCRZOIFSGUIHFX-UHFFFAOYSA-N
XLogP3.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879503
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108879109
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
1-[(3,4-dimethylphenoxy)methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108879137
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108879296
1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
CID 108879061
1-[(3,4-dimethylphenoxy)methyl]-3-pyridin-2-ylurea
CID 108879154
1-[(3,4-dimethylphenoxy)methyl]-3-naphthalen-1-ylurea
CID 108879176
1-[(3,4-dimethylphenoxy)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 108879152
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108878981

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid (CID 108879120) is 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid is Cc1ccc(OCNC(=O)Nc2ccc(CC(=O)O)cc2)cc1C.
What is the InChIKey of 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid?
The InChIKey is YCRZOIFSGUIHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-3-8-16(9-13(12)2)24-11-19-18(23)20-15-6-4-14(5-7-15)10-17(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid?
2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid has a molecular weight of 328.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 108879120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).