2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid

C15H17N3O3 — CID 62535184

IUPAC2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
SMILESN#CCCN(C(=O)Nc1ccccc1CC(=O)O)C1CC1
InChIInChI=1S/C15H17N3O3/c16-8-3-9-18(12-6-7-12)15(21)17-13-5-2-1-4-11(13)10-14(19)20/h1-2,4-5,12H,3,6-7,9-10H2,(H,17,21)(H,19,20)
InChIKeyQEADWHALLBAOFZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.22
Rot. Bonds6

About 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid

2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid (PubChem CID 62535184) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
PubChem CID62535184
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
SMILESN#CCCN(C(=O)Nc1ccccc1CC(=O)O)C1CC1
InChIInChI=1S/C15H17N3O3/c16-8-3-9-18(12-6-7-12)15(21)17-13-5-2-1-4-11(13)10-14(19)20/h1-2,4-5,12H,3,6-7,9-10H2,(H,17,21)(H,19,20)
InChIKeyQEADWHALLBAOFZ-UHFFFAOYSA-N
XLogP2.22
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 62534801
3-(2-benzylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110890631
1-(1-benzylpiperidin-4-yl)-1-(2-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 4046036
2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid
CID 104601447
1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796191
N-(2-cyanoethyl)-N-cyclopentyl-2-phenylacetamide
CID 96664778
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea
CID 71992086
(E)-N-(2-cyanoethyl)-N-cyclopropyl-3-phenylprop-2-enamide
CID 60587560
N-(2-cyanoethyl)-N-cyclopropyl-3-phenylprop-2-enamide
CID 76870677

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid (CID 62535184) is 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid is N#CCCN(C(=O)Nc1ccccc1CC(=O)O)C1CC1.
What is the InChIKey of 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid?
The InChIKey is QEADWHALLBAOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-8-3-9-18(12-6-7-12)15(21)17-13-5-2-1-4-11(13)10-14(19)20/h1-2,4-5,12H,3,6-7,9-10H2,(H,17,21)(H,19,20).
What are the key properties of 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid?
2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 62535184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).