3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid

C15H22N4O3 — CID 166630945

IUPAC3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)O)cc1CC
InChIInChI=1S/C15H22N4O3/c1-4-9-7-11(13(20)21)8-10(5-2)12(9)18-15(22)19-14(16)17-6-3/h7-8H,4-6H2,1-3H3,(H,20,21)(H4,16,17,18,19,22)
InChIKeyJRRHXKAYWDCICC-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.97
Rot. Bonds5

About 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid

3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid (PubChem CID 166630945) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid
PubChem CID166630945
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)O)cc1CC
InChIInChI=1S/C15H22N4O3/c1-4-9-7-11(13(20)21)8-10(5-2)12(9)18-15(22)19-14(16)17-6-3/h7-8H,4-6H2,1-3H3,(H,20,21)(H4,16,17,18,19,22)
InChIKeyJRRHXKAYWDCICC-UHFFFAOYSA-N
XLogP1.97
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-((Aminocarbonyl)amino)benzoic acid
CID 80564
4-(3,3-Dimethylureido)benzoic acid
CID 350217
methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
CID 166626278
ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
CID 166626662
benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
CID 166633229
Bas 05194301
CID 135460615
4-[(Methylcarbamoyl)amino]benzoic acid
CID 306238
4-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-benzoic acid
CID 407230
Benzoic acid, 4-(acetylamino)-3-(2-aminoethyl)-
CID 506091
4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid
CID 136609988
Benzoic acid, p-(3-amidinoureido)-, hydrochloride
CID 135568384
1,2,3,4-Tetrahydro-3-methyl-2-oxo-6-quinazolinecarboxylic acid
CID 10750772

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid?
The IUPAC name of 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid (CID 166630945) is 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid is CC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)O)cc1CC.
What is the InChIKey of 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid?
The InChIKey is JRRHXKAYWDCICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-4-9-7-11(13(20)21)8-10(5-2)12(9)18-15(22)19-14(16)17-6-3/h7-8H,4-6H2,1-3H3,(H,20,21)(H4,16,17,18,19,22).
What are the key properties of 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid?
3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid has a molecular weight of 306.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 166630945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).