3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid

C18H17NO3 — CID 82320230

IUPAC3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-13-19(14-12-18(20)21)15-8-10-17(11-9-15)22-16-6-4-3-5-7-16/h1,3-11H,12-14H2,(H,20,21)
InChIKeyZFPKYIWFPZYXRD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.39
Rot. Bonds7

About 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid

3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid (PubChem CID 82320230) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
PubChem CID82320230
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-13-19(14-12-18(20)21)15-8-10-17(11-9-15)22-16-6-4-3-5-7-16/h1,3-11H,12-14H2,(H,20,21)
InChIKeyZFPKYIWFPZYXRD-UHFFFAOYSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
CID 82320263
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
2-[N-(carboxymethyl)-3-phenoxyanilino]acetic acid
CID 59212023
N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide
CID 46082910
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
CID 82310513

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid?
The IUPAC name of 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid (CID 82320230) is 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid.
What is the SMILES notation for 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid?
The canonical SMILES for 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid is C#CCN(CCC(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid?
The InChIKey is ZFPKYIWFPZYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-13-19(14-12-18(20)21)15-8-10-17(11-9-15)22-16-6-4-3-5-7-16/h1,3-11H,12-14H2,(H,20,21).
What are the key properties of 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid?
3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid is sourced from PubChem (CID 82320230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).