5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid

C15H19N3O3 — CID 63024009

IUPAC5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid
SMILESCCN(CCC#N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C15H19N3O3/c1-4-18(7-5-6-16)15(21)17-12-8-10(2)11(3)13(9-12)14(19)20/h8-9H,4-5,7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNUEILXUOHMRRAA-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.77
Rot. Bonds5

About 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid

5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid (PubChem CID 63024009) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid
PubChem CID63024009
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid
SMILESCCN(CCC#N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C15H19N3O3/c1-4-18(7-5-6-16)15(21)17-12-8-10(2)11(3)13(9-12)14(19)20/h8-9H,4-5,7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNUEILXUOHMRRAA-UHFFFAOYSA-N
XLogP2.77
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 63022456
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107814077
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653720
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653892
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 63286808
2-cyanoethyl(ethyl)carbamic acid
CID 18786016
5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 79810891
1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid (CID 63024009) is 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid is CCN(CCC#N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid?
The InChIKey is NUEILXUOHMRRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-18(7-5-6-16)15(21)17-12-8-10(2)11(3)13(9-12)14(19)20/h8-9H,4-5,7H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid?
5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid has a molecular weight of 289.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 63024009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).