2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid

C17H18N2O3 — CID 57394181

IUPAC2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H18N2O3/c1-11-4-3-5-12(2)16(11)19-17(22)18-14-8-6-13(7-9-14)10-15(20)21/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyWSZCPYFVRZXADZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.57
Rot. Bonds4

About 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid

2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid (PubChem CID 57394181) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid
PubChem CID57394181
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H18N2O3/c1-11-4-3-5-12(2)16(11)19-17(22)18-14-8-6-13(7-9-14)10-15(20)21/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyWSZCPYFVRZXADZ-UHFFFAOYSA-N
XLogP3.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid (CID 57394181) is 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid?
The InChIKey is WSZCPYFVRZXADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-4-3-5-12(2)16(11)19-17(22)18-14-8-6-13(7-9-14)10-15(20)21/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid?
2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 57394181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).