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

C16H18ClNO2S — CID 2122236

IUPAC4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCc1cccs1
InChIInChI=1S/C16H18ClNO2S/c1-12-10-13(17)6-7-15(12)20-8-2-5-16(19)18-11-14-4-3-9-21-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,18,19)
InChIKeyCQQDLKUKLDQNJB-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.19
Rot. Bonds7

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

4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 2122236) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide
PubChem CID2122236
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCc1cccs1
InChIInChI=1S/C16H18ClNO2S/c1-12-10-13(17)6-7-15(12)20-8-2-5-16(19)18-11-14-4-3-9-21-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,18,19)
InChIKeyCQQDLKUKLDQNJB-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.19
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-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide (CID 2122236) is 4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccs1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is CQQDLKUKLDQNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-12-10-13(17)6-7-15(12)20-8-2-5-16(19)18-11-14-4-3-9-21-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,18,19).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 323.85 g/mol, XLogP of 4.19, 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-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 2122236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).