3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid

Name: 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₉N₃O₄ — CID 142955410

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid

SMILESCc1cccc(C)c1CNC(=O)NC(=O)c1c(N)cccc1C(=O)O

InChIInChI=1S/C18H19N3O4/c1-10-5-3-6-11(2)13(10)9-20-18(25)21-16(22)15-12(17(23)24)7-4-8-14(15)19/h3-8H,9,19H2,1-2H3,(H,23,24)(H2,20,21,22,25)

InChIKeyOUWMALLWFMZTEM-UHFFFAOYSA-N

MW341.37 g/mol

LogP2.22

Rot. Bonds4

About 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid

3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid (PubChem CID 142955410) has the molecular formula C₁₈H₁₉N₃O₄ and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name	3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid
PubChem CID	142955410
Molecular Formula	C₁₈H₁₉N₃O₄
Molecular Weight	341.37 g/mol
Exact Mass	341.14
IUPAC Name	3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILES	Cc1cccc(C)c1CNC(=O)NC(=O)c1c(N)cccc1C(=O)O
InChI	InChI=1S/C18H19N3O4/c1-10-5-3-6-11(2)13(10)9-20-18(25)21-16(22)15-12(17(23)24)7-4-8-14(15)19/h3-8H,9,19H2,1-2H3,(H,23,24)(H2,20,21,22,25)
InChIKey	OUWMALLWFMZTEM-UHFFFAOYSA-N
XLogP	2.22
TPSA	121.52 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.37
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid?

The IUPAC name of 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid (CID 142955410) is 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid.

What is the SMILES notation for 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid?

The canonical SMILES for 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid is Cc1cccc(C)c1CNC(=O)NC(=O)c1c(N)cccc1C(=O)O.

What is the InChIKey of 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid?

The InChIKey is OUWMALLWFMZTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-10-5-3-6-11(2)13(10)9-20-18(25)21-16(22)15-12(17(23)24)7-4-8-14(15)19/h3-8H,9,19H2,1-2H3,(H,23,24)(H2,20,21,22,25).

What are the key properties of 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid?

3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid has a molecular weight of 341.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid is sourced from PubChem (CID 142955410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 142955410 — identifiers, structure, computed properties (public domain)

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