2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid

C14H17N3O3 — CID 61012302

IUPAC2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
SMILESCCN(CCC(=O)Nc1ccccc1C#N)CC(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-17(10-14(19)20)8-7-13(18)16-12-6-4-3-5-11(12)9-15/h3-6H,2,7-8,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyDJPDXBWUVXZQTO-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.29
Rot. Bonds7

About 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid

2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid (PubChem CID 61012302) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
PubChem CID61012302
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
SMILESCCN(CCC(=O)Nc1ccccc1C#N)CC(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-17(10-14(19)20)8-7-13(18)16-12-6-4-3-5-11(12)9-15/h3-6H,2,7-8,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyDJPDXBWUVXZQTO-UHFFFAOYSA-N
XLogP1.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-3-(N-ethylanilino)propanamide
CID 43824183
N-(2-cyanophenyl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 43264184
N-(2-cyanophenyl)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694009
N-(2-cyanophenyl)-2-[cyclopropylmethyl(ethyl)amino]acetamide
CID 63955371
3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide
CID 113116297
3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826763
N-(2-cyanophenyl)-3-[methyl(2-methylbutyl)amino]propanamide
CID 43295810
methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 56526040
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
3-[acetyl(cycloheptyl)amino]-N-(2-cyanophenyl)propanamide
CID 113122793
N-(2-cyanophenyl)-2-[ethyl(propan-2-yl)amino]acetamide
CID 43265776
N-(2-cyanophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107199658

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid (CID 61012302) is 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid is CCN(CCC(=O)Nc1ccccc1C#N)CC(=O)O.
What is the InChIKey of 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid?
The InChIKey is DJPDXBWUVXZQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-17(10-14(19)20)8-7-13(18)16-12-6-4-3-5-11(12)9-15/h3-6H,2,7-8,10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid?
2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid has a molecular weight of 275.31 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid is sourced from PubChem (CID 61012302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).