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

C18H19N3O4 — CID 142955410

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 Name3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid
PubChem CID142955410
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-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
XLogP2.22
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955405
2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955407
2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955429
3-amino-2-[2-(methylamino)acetyl]benzoic acid
CID 69328397
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
2-amino-N-[(4-methylphenyl)methylcarbamoyl]benzamide
CID 108899120
2-amino-6-methylbenzohydrazide;ethane
CID 145125009
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
1-[(2,6-dimethylphenyl)methyl]-3-(4-methylphenyl)urea
CID 67763936
3-amino-1-N-phenylbenzene-1,2-dicarbohydrazide
CID 70419755
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-amino-6-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 16782894

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).