3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid

C15H19N3O4 — CID 122018967

IUPAC3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(CCOCc1ccc(C#N)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C15H19N3O4/c1-18(15(21)17-7-6-14(19)20)8-9-22-11-13-4-2-12(10-16)3-5-13/h2-5H,6-9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGBRHDKRLDYIUJB-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.19
Rot. Bonds8

About 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid

3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 122018967) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid
PubChem CID122018967
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(CCOCc1ccc(C#N)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C15H19N3O4/c1-18(15(21)17-7-6-14(19)20)8-9-22-11-13-4-2-12(10-16)3-5-13/h2-5H,6-9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGBRHDKRLDYIUJB-UHFFFAOYSA-N
XLogP1.19
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
CID 122017744
3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019494
3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid
CID 82329989
3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid
CID 82329991
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61195850
3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62997589
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002816
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122018759
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid (CID 122018967) is 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid is CN(CCOCc1ccc(C#N)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is GBRHDKRLDYIUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-18(15(21)17-7-6-14(19)20)8-9-22-11-13-4-2-12(10-16)3-5-13/h2-5H,6-9,11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid?
3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).