3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid

C16H22N2O3 — CID 84757987

IUPAC3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(C#N)c1ccc(OCC)cc1
InChIInChI=1S/C16H22N2O3/c1-3-10-18(11-9-16(19)20)15(12-17)13-5-7-14(8-6-13)21-4-2/h5-8,15H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeyDSYWYFPOMOKJEM-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.84
Rot. Bonds9

About 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid

3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid (PubChem CID 84757987) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
PubChem CID84757987
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(C#N)c1ccc(OCC)cc1
InChIInChI=1S/C16H22N2O3/c1-3-10-18(11-9-16(19)20)15(12-17)13-5-7-14(8-6-13)21-4-2/h5-8,15H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeyDSYWYFPOMOKJEM-UHFFFAOYSA-N
XLogP2.84
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano-(4-ethoxyphenyl)methyl]-N-methylbutanamide
CID 112510695
3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 82345083
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
CID 84757529

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid?
The IUPAC name of 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid (CID 84757987) is 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid.
What is the SMILES notation for 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid?
The canonical SMILES for 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid is CCCN(CCC(=O)O)C(C#N)c1ccc(OCC)cc1.
What is the InChIKey of 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid?
The InChIKey is DSYWYFPOMOKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-10-18(11-9-16(19)20)15(12-17)13-5-7-14(8-6-13)21-4-2/h5-8,15H,3-4,9-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid?
3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid is sourced from PubChem (CID 84757987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).