2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide

C17H18ClN3O2 — CID 4510944

IUPAC2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide
SMILESCc1cc(OC(C)(C)C(=O)NN=Cc2ccncc2)ccc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-12-10-14(4-5-15(12)18)23-17(2,3)16(22)21-20-11-13-6-8-19-9-7-13/h4-11H,1-3H3,(H,21,22)
InChIKeyCQBWBAFIYAEWLS-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide

2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide (PubChem CID 4510944) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide
PubChem CID4510944
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide
SMILESCc1cc(OC(C)(C)C(=O)NN=Cc2ccncc2)ccc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-12-10-14(4-5-15(12)18)23-17(2,3)16(22)21-20-11-13-6-8-19-9-7-13/h4-11H,1-3H3,(H,21,22)
InChIKeyCQBWBAFIYAEWLS-UHFFFAOYSA-N
XLogP3.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 154646053
N-[(4-bromophenyl)methylideneamino]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 5261629
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
[(E)-pyridin-4-ylmethylideneamino]carbamic acid
CID 19830229
2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
CID 71952051
(2R)-N-[(4-bromophenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)propanamide
CID 1014694
[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate
CID 88512822
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 9316748
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 54600785
2-(4-chlorophenoxy)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2-methylpropanamide
CID 5412429
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426403
(2S)-2-(4-chlorophenoxy)-N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 5396013

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide (CID 4510944) is 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide is Cc1cc(OC(C)(C)C(=O)NN=Cc2ccncc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide?
The InChIKey is CQBWBAFIYAEWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-12-10-14(4-5-15(12)18)23-17(2,3)16(22)21-20-11-13-6-8-19-9-7-13/h4-11H,1-3H3,(H,21,22).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide?
2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide has a molecular weight of 331.80 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide is sourced from PubChem (CID 4510944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).