3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid

C12H18N4O3 — CID 83115354

IUPAC3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
SMILESCN(C)C(=O)NCCNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N4O3/c1-16(2)12(19)15-6-5-14-10-4-3-8(11(17)18)7-9(10)13/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyLFBJVWPTTXIDFP-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.65
Rot. Bonds5

About 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid

3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid (PubChem CID 83115354) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
PubChem CID83115354
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
SMILESCN(C)C(=O)NCCNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N4O3/c1-16(2)12(19)15-6-5-14-10-4-3-8(11(17)18)7-9(10)13/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyLFBJVWPTTXIDFP-UHFFFAOYSA-N
XLogP0.65
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamidoethylamino)-3-amino-N,N-dimethylbenzamide
CID 82989637
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 83107775
4-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115013
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116433
3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115246
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
3-[2-(2-amino-5-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116616
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid?
The IUPAC name of 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid (CID 83115354) is 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid is CN(C)C(=O)NCCNc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid?
The InChIKey is LFBJVWPTTXIDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-16(2)12(19)15-6-5-14-10-4-3-8(11(17)18)7-9(10)13/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid?
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid is sourced from PubChem (CID 83115354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).