2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid

C13H15N3O3 — CID 61184001

IUPAC2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N(C)CCC#N
InChIInChI=1S/C13H15N3O3/c1-9-5-3-6-10(12(17)18)11(9)15-13(19)16(2)8-4-7-14/h3,5-6H,4,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQBPKITJLXINZRT-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.07
Rot. Bonds4

About 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid

2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid (PubChem CID 61184001) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
PubChem CID61184001
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N(C)CCC#N
InChIInChI=1S/C13H15N3O3/c1-9-5-3-6-10(12(17)18)11(9)15-13(19)16(2)8-4-7-14/h3,5-6H,4,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQBPKITJLXINZRT-UHFFFAOYSA-N
XLogP2.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63858814
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61195133
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
CID 63113132
2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid
CID 90462639
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid (CID 61184001) is 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)N(C)CCC#N.
What is the InChIKey of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid?
The InChIKey is QBPKITJLXINZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-5-3-6-10(12(17)18)11(9)15-13(19)16(2)8-4-7-14/h3,5-6H,4,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid?
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 61184001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).