5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid

C18H18N2O4 — CID 75134507

IUPAC5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid
SMILESO=C(O)C=CCC(=O)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C18H18N2O4/c21-17(8-4-9-18(22)23)20-12-14-5-3-7-16(11-14)24-13-15-6-1-2-10-19-15/h1-7,9-11H,8,12-13H2,(H,20,21)(H,22,23)
InChIKeyMQOPBYFOYBXESE-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.31
Rot. Bonds8

About 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid

5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid (PubChem CID 75134507) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid.

Molecular Properties

Compound Name5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid
PubChem CID75134507
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid
SMILESO=C(O)C=CCC(=O)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C18H18N2O4/c21-17(8-4-9-18(22)23)20-12-14-5-3-7-16(11-14)24-13-15-6-1-2-10-19-15/h1-7,9-11H,8,12-13H2,(H,20,21)(H,22,23)
InChIKeyMQOPBYFOYBXESE-UHFFFAOYSA-N
XLogP2.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46478039
2-(2-chlorophenoxy)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46590568
(E)-3-(2,6-difluorophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 98796519
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46467325
2-[(4-methylphenyl)methylcarbamoylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46467326
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 46470158
(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 46467219
3-(5-phenylfuran-2-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]propanamide
CID 46481923
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 55714430
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 55712318
5-chloro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 46470172
1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid?
The IUPAC name of 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid (CID 75134507) is 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid.
What is the SMILES notation for 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid?
The canonical SMILES for 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid is O=C(O)C=CCC(=O)NCc1cccc(OCc2ccccn2)c1.
What is the InChIKey of 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid?
The InChIKey is MQOPBYFOYBXESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(8-4-9-18(22)23)20-12-14-5-3-7-16(11-14)24-13-15-6-1-2-10-19-15/h1-7,9-11H,8,12-13H2,(H,20,21)(H,22,23).
What are the key properties of 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid?
5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid is sourced from PubChem (CID 75134507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).