4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid

C12H13N3O3 — CID 61184181

IUPAC4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CCC#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O3/c1-15(8-2-7-13)12(18)14-10-5-3-9(4-6-10)11(16)17/h3-6H,2,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyJSXIRYXJOOGOOL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.76
Rot. Bonds4

About 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid

4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 61184181) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID61184181
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CCC#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O3/c1-15(8-2-7-13)12(18)14-10-5-3-9(4-6-10)11(16)17/h3-6H,2,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyJSXIRYXJOOGOOL-UHFFFAOYSA-N
XLogP1.76
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3732092
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840
4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 3643466
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654148
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid (CID 61184181) is 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid is CN(CCC#N)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is JSXIRYXJOOGOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-15(8-2-7-13)12(18)14-10-5-3-9(4-6-10)11(16)17/h3-6H,2,8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid?
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61184181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).