(E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C23H22N4O3 — CID 22087304

IUPAC(E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OCC(=O)NCc1cccnc1)NCc1cccnc1
InChIInChI=1S/C23H22N4O3/c28-22(26-15-18-5-3-11-24-13-18)10-9-20-7-1-2-8-21(20)30-17-23(29)27-16-19-6-4-12-25-14-19/h1-14H,15-17H2,(H,26,28)(H,27,29)/b10-9+
InChIKeyIQZYOTNKCWATKP-MDZDMXLPSA-N
MW402.45 g/mol
LogP2.50
Rot. Bonds9

About (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 22087304) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID22087304
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OCC(=O)NCc1cccnc1)NCc1cccnc1
InChIInChI=1S/C23H22N4O3/c28-22(26-15-18-5-3-11-24-13-18)10-9-20-7-1-2-8-21(20)30-17-23(29)27-16-19-6-4-12-25-14-19/h1-14H,15-17H2,(H,26,28)(H,27,29)/b10-9+
InChIKeyIQZYOTNKCWATKP-MDZDMXLPSA-N
XLogP2.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-[methoxy(methyl)amino]-2-oxoethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 22087263
(E)-3-(2-cyanophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 37171992
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
CID 58343949
N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 71321108
(2E,4E)-N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 13405147
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]acetic acid
CID 3643287
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708144
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 22087304) is (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1OCC(=O)NCc1cccnc1)NCc1cccnc1.
What is the InChIKey of (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is IQZYOTNKCWATKP-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-22(26-15-18-5-3-11-24-13-18)10-9-20-7-1-2-8-21(20)30-17-23(29)27-16-19-6-4-12-25-14-19/h1-14H,15-17H2,(H,26,28)(H,27,29)/b10-9+.
What are the key properties of (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 402.45 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 22087304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).