2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide

C22H28ClNO2 — CID 160680112

IUPAC2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide
SMILESCON(C)C(=O)C(C)(C)c1ccc(-c2ccccc2CCCCCl)cc1
InChIInChI=1S/C22H28ClNO2/c1-22(2,21(25)24(3)26-4)19-14-12-18(13-15-19)20-11-6-5-9-17(20)10-7-8-16-23/h5-6,9,11-15H,7-8,10,16H2,1-4H3
InChIKeyROALOPDAFYQENN-UHFFFAOYSA-N
MW373.92 g/mol
LogP5.21
Rot. Bonds8

About 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide

2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide (PubChem CID 160680112) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide
PubChem CID160680112
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide
SMILESCON(C)C(=O)C(C)(C)c1ccc(-c2ccccc2CCCCCl)cc1
InChIInChI=1S/C22H28ClNO2/c1-22(2,21(25)24(3)26-4)19-14-12-18(13-15-19)20-11-6-5-9-17(20)10-7-8-16-23/h5-6,9,11-15H,7-8,10,16H2,1-4H3
InChIKeyROALOPDAFYQENN-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide?
The IUPAC name of 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide (CID 160680112) is 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide is CON(C)C(=O)C(C)(C)c1ccc(-c2ccccc2CCCCCl)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide?
The InChIKey is ROALOPDAFYQENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2/c1-22(2,21(25)24(3)26-4)19-14-12-18(13-15-19)20-11-6-5-9-17(20)10-7-8-16-23/h5-6,9,11-15H,7-8,10,16H2,1-4H3.
What are the key properties of 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide?
2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide has a molecular weight of 373.92 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 160680112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).