3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid

C16H22N2O3 — CID 82329991

IUPAC3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid
SMILESCCOCCCN(CCC(=O)O)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O3/c1-2-21-11-3-9-18(10-8-16(19)20)13-15-6-4-14(12-17)5-7-15/h4-7H,2-3,8-11,13H2,1H3,(H,19,20)
InChIKeyODLPJDIZWFFKCE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.26
Rot. Bonds10

About 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid

3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid (PubChem CID 82329991) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid
PubChem CID82329991
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid
SMILESCCOCCCN(CCC(=O)O)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O3/c1-2-21-11-3-9-18(10-8-16(19)20)13-15-6-4-14(12-17)5-7-15/h4-7H,2-3,8-11,13H2,1H3,(H,19,20)
InChIKeyODLPJDIZWFFKCE-UHFFFAOYSA-N
XLogP2.26
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid
CID 82329989
3-[3-ethoxypropyl(ethyl)amino]propanoic acid
CID 65180873
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 110909459
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-[3-ethoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328964
N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine
CID 65177773
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid
CID 122018967
4-cyano-N-(3-ethoxypropyl)benzamide
CID 24708113
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid?
The IUPAC name of 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid (CID 82329991) is 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid is CCOCCCN(CCC(=O)O)Cc1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid?
The InChIKey is ODLPJDIZWFFKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-11-3-9-18(10-8-16(19)20)13-15-6-4-14(12-17)5-7-15/h4-7H,2-3,8-11,13H2,1H3,(H,19,20).
What are the key properties of 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid?
3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid is sourced from PubChem (CID 82329991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).