3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid

C13H17N3O4 — CID 83115246

IUPAC3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
SMILESCN(C)C(=O)NCCNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-16(2)13(20)15-7-6-14-11(17)9-4-3-5-10(8-9)12(18)19/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyUDLIIMJWZDLENW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.39
Rot. Bonds5

About 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid

3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid (PubChem CID 83115246) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
PubChem CID83115246
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
SMILESCN(C)C(=O)NCCNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-16(2)13(20)15-7-6-14-11(17)9-4-3-5-10(8-9)12(18)19/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyUDLIIMJWZDLENW-UHFFFAOYSA-N
XLogP0.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.39
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

4-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115013
3-N,3-N-dimethyl-1-N-[2-(methylamino)ethyl]benzene-1,3-dicarboxamide
CID 119504359
3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
CID 70661699
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 83107775
4-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3-methylbenzamide
CID 83109029
N-[2-(dimethylcarbamoylamino)ethyl]-3,5-dihydroxybenzamide
CID 108575005
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-3-hydroxybenzamide
CID 103958299
3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid
CID 115596261
N-[2-(dimethylcarbamoylamino)ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 103895646
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
N-[2-(dimethylcarbamoylamino)ethyl]-1H-indole-5-carboxamide
CID 83114551
2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526442

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid?
The IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid (CID 83115246) is 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid is CN(C)C(=O)NCCNC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid?
The InChIKey is UDLIIMJWZDLENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-16(2)13(20)15-7-6-14-11(17)9-4-3-5-10(8-9)12(18)19/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid?
3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 83115246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).