3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid

C17H18N2O5 — CID 971893

IUPAC3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(OC)c(NC(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C17H18N2O5/c1-10-4-5-11(16(20)21)8-13(10)18-17(22)19-14-9-12(23-2)6-7-15(14)24-3/h4-9H,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyLJTHAZUYQHVXRG-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.35
Rot. Bonds5

About 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid

3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid (PubChem CID 971893) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid
PubChem CID971893
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(OC)c(NC(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C17H18N2O5/c1-10-4-5-11(16(20)21)8-13(10)18-17(22)19-14-9-12(23-2)6-7-15(14)24-3/h4-9H,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyLJTHAZUYQHVXRG-UHFFFAOYSA-N
XLogP3.35
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid (CID 971893) is 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid is COc1ccc(OC)c(NC(=O)Nc2cc(C(=O)O)ccc2C)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid?
The InChIKey is LJTHAZUYQHVXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-10-4-5-11(16(20)21)8-13(10)18-17(22)19-14-9-12(23-2)6-7-15(14)24-3/h4-9H,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid?
3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid has a molecular weight of 330.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 971893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).