N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide

C25H25N3O3 — CID 55864279

IUPACN-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-18(2)27-25(30)20-9-11-21(12-10-20)28-24(29)15-8-19-6-13-23(14-7-19)31-17-22-5-3-4-16-26-22/h3-16,18H,17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyDBOCXVIULWOSTP-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.45
Rot. Bonds8

About N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide

N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide (PubChem CID 55864279) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
PubChem CID55864279
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC NameN-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-18(2)27-25(30)20-9-11-21(12-10-20)28-24(29)15-8-19-6-13-23(14-7-19)31-17-22-5-3-4-16-26-22/h3-16,18H,17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyDBOCXVIULWOSTP-UHFFFAOYSA-N
XLogP4.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.45
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
N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55887105
(E)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 98867836
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
(E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546294
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
N,2-dimethyl-3-[[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 55677426
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55786021
(E)-N-[1-(3-methoxyphenyl)propan-2-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 86941732
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55904920

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide?
The IUPAC name of N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide (CID 55864279) is N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide.
What is the SMILES notation for N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide?
The canonical SMILES for N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide is CC(C)NC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccn3)cc2)cc1.
What is the InChIKey of N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide?
The InChIKey is DBOCXVIULWOSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-18(2)27-25(30)20-9-11-21(12-10-20)28-24(29)15-8-19-6-13-23(14-7-19)31-17-22-5-3-4-16-26-22/h3-16,18H,17H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide?
N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide has a molecular weight of 415.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide is sourced from PubChem (CID 55864279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).