2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide

C23H20ClN3O3 — CID 154646053

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N/N=C/c1ccncc1
InChIInChI=1S/C23H20ClN3O3/c1-23(2,22(29)27-26-15-16-11-13-25-14-12-16)30-20-9-5-18(6-10-20)21(28)17-3-7-19(24)8-4-17/h3-15H,1-2H3,(H,27,29)/b26-15+
InChIKeyPVWFIGWWRYMFNY-CVKSISIWSA-N
MW421.88 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide

2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide (PubChem CID 154646053) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
PubChem CID154646053
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N/N=C/c1ccncc1
InChIInChI=1S/C23H20ClN3O3/c1-23(2,22(29)27-26-15-16-11-13-25-14-12-16)30-20-9-5-18(6-10-20)21(28)17-3-7-19(24)8-4-17/h3-15H,1-2H3,(H,27,29)/b26-15+
InChIKeyPVWFIGWWRYMFNY-CVKSISIWSA-N
XLogP4.27
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 4510944
N-[(4-bromophenyl)methylideneamino]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 5261629
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide
CID 154645971
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 154646142
(2S)-2-(4-chlorophenoxy)-N-(pyridin-4-ylmethylideneamino)propanamide
CID 706908
(2S)-2-(4-chlorophenoxy)-N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 5396013
2-(4-chlorophenoxy)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2-methylpropanamide
CID 5412429
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 5261637
N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 21204570
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]benzamide
CID 888392

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide (CID 154646053) is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N/N=C/c1ccncc1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The InChIKey is PVWFIGWWRYMFNY-CVKSISIWSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-23(2,22(29)27-26-15-16-11-13-25-14-12-16)30-20-9-5-18(6-10-20)21(28)17-3-7-19(24)8-4-17/h3-15H,1-2H3,(H,27,29)/b26-15+.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide has a molecular weight of 421.88 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide is sourced from PubChem (CID 154646053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).