2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide

C26H26N4O4 — CID 10217110

IUPAC2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide
SMILESCN(C)C(=O)/C(=C/c1cccnc1)c1ccc(Oc2ccc(CC(C(N)=O)C(N)=O)cc2)cc1
InChIInChI=1S/C26H26N4O4/c1-30(2)26(33)22(15-18-4-3-13-29-16-18)19-7-11-21(12-8-19)34-20-9-5-17(6-10-20)14-23(24(27)31)25(28)32/h3-13,15-16,23H,14H2,1-2H3,(H2,27,31)(H2,28,32)/b22-15+
InChIKeyHRGXHHQOSLOSHN-PXLXIMEGSA-N
MW458.52 g/mol
LogP2.63
Rot. Bonds9

About 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide

2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide (PubChem CID 10217110) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide.

Molecular Properties

Compound Name2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide
PubChem CID10217110
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide
SMILESCN(C)C(=O)/C(=C/c1cccnc1)c1ccc(Oc2ccc(CC(C(N)=O)C(N)=O)cc2)cc1
InChIInChI=1S/C26H26N4O4/c1-30(2)26(33)22(15-18-4-3-13-29-16-18)19-7-11-21(12-8-19)34-20-9-5-17(6-10-20)14-23(24(27)31)25(28)32/h3-13,15-16,23H,14H2,1-2H3,(H2,27,31)(H2,28,32)/b22-15+
InChIKeyHRGXHHQOSLOSHN-PXLXIMEGSA-N
XLogP2.63
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Ave-0118
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N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
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Nalpha-[trans-4-(Aminomethyl)cyclohexane-1-Carbonyl]-N-Octyl-O-[(Pyridin-4-Yl)methyl]-L-Tyrosinamide
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Wwl70
CID 17759121
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
6-(4-(2-(Benzylamino)ethyl)phenoxy)nicotinamide
CID 44434057
6-(4-(3-(Benzylamino)propyl)phenoxy)nicotinamide
CID 44434946

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide?
The IUPAC name of 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide (CID 10217110) is 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide.
What is the SMILES notation for 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide?
The canonical SMILES for 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide is CN(C)C(=O)/C(=C/c1cccnc1)c1ccc(Oc2ccc(CC(C(N)=O)C(N)=O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide?
The InChIKey is HRGXHHQOSLOSHN-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-30(2)26(33)22(15-18-4-3-13-29-16-18)19-7-11-21(12-8-19)34-20-9-5-17(6-10-20)14-23(24(27)31)25(28)32/h3-13,15-16,23H,14H2,1-2H3,(H2,27,31)(H2,28,32)/b22-15+.
What are the key properties of 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide?
2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide has a molecular weight of 458.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide is sourced from PubChem (CID 10217110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).