4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide

C17H19ClN2O2 — CID 3111311

IUPAC4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCc1ccccn1
InChIInChI=1S/C17H19ClN2O2/c1-13-11-14(18)7-8-16(13)22-10-4-6-17(21)20-12-15-5-2-3-9-19-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,20,21)
InChIKeyAOFWXAWCWYRTEA-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.52
Rot. Bonds7

About 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 3111311) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide
PubChem CID3111311
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCc1ccccn1
InChIInChI=1S/C17H19ClN2O2/c1-13-11-14(18)7-8-16(13)22-10-4-6-17(21)20-12-15-5-2-3-9-19-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,20,21)
InChIKeyAOFWXAWCWYRTEA-UHFFFAOYSA-N
XLogP3.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide (CID 3111311) is 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NCc1ccccn1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is AOFWXAWCWYRTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-13-11-14(18)7-8-16(13)22-10-4-6-17(21)20-12-15-5-2-3-9-19-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,20,21).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 318.80 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 3111311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).