(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

C24H23N3O3 — CID 55676181

IUPAC(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2ccccn2)cc1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C24H23N3O3/c28-23(27-17-24(29)26-16-20-6-2-1-3-7-20)14-11-19-9-12-22(13-10-19)30-18-21-8-4-5-15-25-21/h1-15H,16-18H2,(H,26,29)(H,27,28)/b14-11+
InChIKeyILGWNMCXBIWUSJ-SDNWHVSQSA-N
MW401.47 g/mol
LogP3.11
Rot. Bonds9

About (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 55676181) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID55676181
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2ccccn2)cc1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C24H23N3O3/c28-23(27-17-24(29)26-16-20-6-2-1-3-7-20)14-11-19-9-12-22(13-10-19)30-18-21-8-4-5-15-25-21/h1-15H,16-18H2,(H,26,29)(H,27,28)/b14-11+
InChIKeyILGWNMCXBIWUSJ-SDNWHVSQSA-N
XLogP3.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.11
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

(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
2-naphthalen-1-yl-N-[2-oxo-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]ethyl]acetamide
CID 56798152
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55618491
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 46467219
N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616514
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
2-[(4-methylphenyl)methylcarbamoylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46467326
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46467325
2-(4-phenylmethoxyanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999304

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 55676181) is (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(OCc2ccccn2)cc1)NCC(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is ILGWNMCXBIWUSJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-23(27-17-24(29)26-16-20-6-2-1-3-7-20)14-11-19-9-12-22(13-10-19)30-18-21-8-4-5-15-25-21/h1-15H,16-18H2,(H,26,29)(H,27,28)/b14-11+.
What are the key properties of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 55676181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).