2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid

C26H29N3O4 — CID 57067987

IUPAC2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
SMILESC=C(NOCCOc1ccc(CC(NCC)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C26H29N3O4/c1-3-27-25(26(30)31)18-20-7-13-23(14-8-20)32-16-17-33-29-19(2)21-9-11-22(12-10-21)24-6-4-5-15-28-24/h4-15,25,27,29H,2-3,16-18H2,1H3,(H,30,31)
InChIKeyGDPVFAHXVJLUQC-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.92
Rot. Bonds13

About 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid

2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid (PubChem CID 57067987) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
PubChem CID57067987
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
SMILESC=C(NOCCOc1ccc(CC(NCC)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C26H29N3O4/c1-3-27-25(26(30)31)18-20-7-13-23(14-8-20)32-16-17-33-29-19(2)21-9-11-22(12-10-21)24-6-4-5-15-28-24/h4-15,25,27,29H,2-3,16-18H2,1H3,(H,30,31)
InChIKeyGDPVFAHXVJLUQC-UHFFFAOYSA-N
XLogP3.92
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
CID 90815650
ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate
CID 57009679
2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 54529682
ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625947
methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590720
2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethanol
CID 57323371
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590718
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702
3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 18625805
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
CID 131723785
ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate
CID 54196261

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?
The IUPAC name of 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid (CID 57067987) is 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid is C=C(NOCCOc1ccc(CC(NCC)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?
The InChIKey is GDPVFAHXVJLUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-27-25(26(30)31)18-20-7-13-23(14-8-20)32-16-17-33-29-19(2)21-9-11-22(12-10-21)24-6-4-5-15-28-24/h4-15,25,27,29H,2-3,16-18H2,1H3,(H,30,31).
What are the key properties of 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?
2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 3.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 57067987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).