2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid

C15H16N2O3 — CID 104601447

IUPAC2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid
SMILESN#CCCN(C(=O)Cc1ccccc1C(=O)O)C1CC1
InChIInChI=1S/C15H16N2O3/c16-8-3-9-17(12-6-7-12)14(18)10-11-4-1-2-5-13(11)15(19)20/h1-2,4-5,12H,3,6-7,9-10H2,(H,19,20)
InChIKeyOJNDVQDFMVGZJP-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.83
Rot. Bonds6

About 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid

2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid (PubChem CID 104601447) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid
PubChem CID104601447
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid
SMILESN#CCCN(C(=O)Cc1ccccc1C(=O)O)C1CC1
InChIInChI=1S/C15H16N2O3/c16-8-3-9-17(12-6-7-12)14(18)10-11-4-1-2-5-13(11)15(19)20/h1-2,4-5,12H,3,6-7,9-10H2,(H,19,20)
InChIKeyOJNDVQDFMVGZJP-UHFFFAOYSA-N
XLogP1.83
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]benzoic acid
CID 112568608
N-(2-cyanoethyl)-N-cyclopentyl-2-phenylacetamide
CID 96664778
2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid
CID 102860796
N-(2-cyanoethyl)-N-cyclopropyl-3-phenoxypropanamide
CID 54997696
N-(2-cyanoethyl)-N-cyclopropyl-2-(2,5-dimethylphenyl)acetamide
CID 62539671
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-phenylpropanamide
CID 54916242
2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
CID 62535184
(E)-N-(2-cyanoethyl)-N-cyclopropyl-3-phenylprop-2-enamide
CID 60587560
N-(2-cyanoethyl)-N-cyclopropyl-3-phenylprop-2-enamide
CID 76870677
4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid
CID 61040006
N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide
CID 113239856
2-chloro-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 61038565

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid (CID 104601447) is 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid is N#CCCN(C(=O)Cc1ccccc1C(=O)O)C1CC1.
What is the InChIKey of 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is OJNDVQDFMVGZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-8-3-9-17(12-6-7-12)14(18)10-11-4-1-2-5-13(11)15(19)20/h1-2,4-5,12H,3,6-7,9-10H2,(H,19,20).
What are the key properties of 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid?
2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).