3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid

C15H19N3O3 — CID 62826763

IUPAC3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCN(CC(=O)Nc1ccccc1C#N)C(C)CC(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-18(11(2)8-15(20)21)10-14(19)17-13-7-5-4-6-12(13)9-16/h4-7,11H,3,8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXSGKJLANXUBXIX-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.68
Rot. Bonds7

About 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid

3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid (PubChem CID 62826763) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
PubChem CID62826763
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCN(CC(=O)Nc1ccccc1C#N)C(C)CC(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-18(11(2)8-15(20)21)10-14(19)17-13-7-5-4-6-12(13)9-16/h4-7,11H,3,8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXSGKJLANXUBXIX-UHFFFAOYSA-N
XLogP1.68
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-[ethyl(propan-2-yl)amino]acetamide
CID 43265776
3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62827479
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
3-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]butanoic acid
CID 62827296
2-[butan-2-yl(2-methoxyethyl)amino]-N-(2-cyanophenyl)acetamide
CID 60967697
2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
CID 61012302
N-(2-cyanophenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666891
N-(2-cyanophenyl)-2-[cyclopropylmethyl(ethyl)amino]acetamide
CID 63955371
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
N-(2-cyanophenyl)-3-(N-ethylanilino)propanamide
CID 43824183
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
CID 62011415

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid (CID 62826763) is 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid is CCN(CC(=O)Nc1ccccc1C#N)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The InChIKey is XSGKJLANXUBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-18(11(2)8-15(20)21)10-14(19)17-13-7-5-4-6-12(13)9-16/h4-7,11H,3,8,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62826763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).