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

C26H26FN3O3 — CID 55618491

IUPAC(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C26H26FN3O3/c1-2-30(18-25(31)29-17-21-6-11-22(27)12-7-21)26(32)15-10-20-8-13-24(14-9-20)33-19-23-5-3-4-16-28-23/h3-16H,2,17-19H2,1H3,(H,29,31)/b15-10+
InChIKeyKDULIGOUGDJBCC-XNTDXEJSSA-N
MW447.51 g/mol
LogP3.98
Rot. Bonds10

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

(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 55618491) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID55618491
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C26H26FN3O3/c1-2-30(18-25(31)29-17-21-6-11-22(27)12-7-21)26(32)15-10-20-8-13-24(14-9-20)33-19-23-5-3-4-16-28-23/h3-16H,2,17-19H2,1H3,(H,29,31)/b15-10+
InChIKeyKDULIGOUGDJBCC-XNTDXEJSSA-N
XLogP3.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(pyridin-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 113163380
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55676181
3-(3-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 55343844
(E)-N-(2-methoxyethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55985412
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
5-[(4-fluorophenoxy)methyl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]furan-2-carboxamide
CID 55902012
(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 26266116
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 9116101
N-[(4-fluorophenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108946374
4-butoxy-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]benzamide
CID 18113059
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 46467325
2-[ethyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 55326117

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 55618491) is (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is KDULIGOUGDJBCC-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-2-30(18-25(31)29-17-21-6-11-22(27)12-7-21)26(32)15-10-20-8-13-24(14-9-20)33-19-23-5-3-4-16-28-23/h3-16H,2,17-19H2,1H3,(H,29,31)/b15-10+.
What are the key properties of (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 447.51 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 55618491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).