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

C14H17N3O3 — CID 61183840

IUPAC4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
SMILESCN(CCC#N)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N3O3/c1-17(10-2-8-15)14(20)16-9-7-11-3-5-12(6-4-11)13(18)19/h3-6H,2,7,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyVBJLDBQKMBACGC-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.48
Rot. Bonds6

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

4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid (PubChem CID 61183840) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
PubChem CID61183840
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
SMILESCN(CCC#N)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N3O3/c1-17(10-2-8-15)14(20)16-9-7-11-3-5-12(6-4-11)13(18)19/h3-6H,2,7,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyVBJLDBQKMBACGC-UHFFFAOYSA-N
XLogP1.48
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
CID 61198157
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
4-(2-cyanoethyl)benzoic acid
CID 19879196
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
1-(2-cyanoethyl)-1-ethyl-3-(2-phenylethyl)urea
CID 47075715
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
CID 61187959
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002816
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
4-(4-cyanobutyl)benzoic acid
CID 134098566
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid (CID 61183840) is 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid is CN(CCC#N)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid?
The InChIKey is VBJLDBQKMBACGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17(10-2-8-15)14(20)16-9-7-11-3-5-12(6-4-11)13(18)19/h3-6H,2,7,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid?
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 61183840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).