(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

C21H26N2O3 — CID 75433996

IUPAC(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCC(CC)(CO)NC(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C21H26N2O3/c1-3-21(4-2,16-24)23-20(25)13-10-17-8-11-19(12-9-17)26-15-18-7-5-6-14-22-18/h5-14,24H,3-4,15-16H2,1-2H3,(H,23,25)/b13-10+
InChIKeyNRLLWJNHFFCLAW-JLHYYAGUSA-N
MW354.45 g/mol
LogP3.34
Rot. Bonds9

About (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 75433996) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID75433996
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCC(CC)(CO)NC(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C21H26N2O3/c1-3-21(4-2,16-24)23-20(25)13-10-17-8-11-19(12-9-17)26-15-18-7-5-6-14-22-18/h5-14,24H,3-4,15-16H2,1-2H3,(H,23,25)/b13-10+
InChIKeyNRLLWJNHFFCLAW-JLHYYAGUSA-N
XLogP3.34
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.34
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)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
CID 55864279
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55676181
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5355141
N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616514
(E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546294
(E)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 98867836
methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 160761825

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 75433996) is (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is CCC(CC)(CO)NC(=O)/C=C/c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is NRLLWJNHFFCLAW-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-21(4-2,16-24)23-20(25)13-10-17-8-11-19(12-9-17)26-15-18-7-5-6-14-22-18/h5-14,24H,3-4,15-16H2,1-2H3,(H,23,25)/b13-10+.
What are the key properties of (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 354.45 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 75433996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).