3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid

C13H15N3O3 — CID 61184354

IUPAC3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N(C)CCC#N
InChIInChI=1S/C13H15N3O3/c1-9-4-5-10(12(17)18)8-11(9)15-13(19)16(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyWVAKUTSAOOWWRO-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.07
Rot. Bonds4

About 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid

3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid (PubChem CID 61184354) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
PubChem CID61184354
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N(C)CCC#N
InChIInChI=1S/C13H15N3O3/c1-9-4-5-10(12(17)18)8-11(9)15-13(19)16(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyWVAKUTSAOOWWRO-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

3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 81058106
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107814077
1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
CID 3859282
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid (CID 61184354) is 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)N(C)CCC#N.
What is the InChIKey of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The InChIKey is WVAKUTSAOOWWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-4-5-10(12(17)18)8-11(9)15-13(19)16(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-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 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 61184354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).