4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid

C13H19N3O3 — CID 113400031

IUPAC4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
SMILESCc1cc(NCCNC(=O)N(C)C)ccc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9-8-10(4-5-11(9)12(17)18)14-6-7-15-13(19)16(2)3/h4-5,8,14H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKWXYCOHFUUKBCO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds5

About 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid

4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid (PubChem CID 113400031) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
PubChem CID113400031
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
SMILESCc1cc(NCCNC(=O)N(C)C)ccc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9-8-10(4-5-11(9)12(17)18)14-6-7-15-13(19)16(2)3/h4-5,8,14H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKWXYCOHFUUKBCO-UHFFFAOYSA-N
XLogP1.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea
CID 83111545
3-(2-anilinoethyl)-1,1-dimethylurea
CID 142040993
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
CID 104613081
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
2-methyl-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 81282507

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid (CID 113400031) is 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid is Cc1cc(NCCNC(=O)N(C)C)ccc1C(=O)O.
What is the InChIKey of 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid?
The InChIKey is KWXYCOHFUUKBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-8-10(4-5-11(9)12(17)18)14-6-7-15-13(19)16(2)3/h4-5,8,14H,6-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid?
4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid is sourced from PubChem (CID 113400031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).