N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide

C23H27Cl2NO3 — CID 22137536

IUPACN-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
SMILESCN(CC(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H27Cl2NO3/c1-26(23(27)17-7-3-2-4-8-17)16-19(18-10-11-20(24)21(25)15-18)12-14-29-22-9-5-6-13-28-22/h2-4,7-8,10-11,15,19,22H,5-6,9,12-14,16H2,1H3
InChIKeyMSTUNPVUWRXVBE-UHFFFAOYSA-N
MW436.38 g/mol
LogP5.78
Rot. Bonds8

About N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide (PubChem CID 22137536) has the molecular formula C23H27Cl2NO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
PubChem CID22137536
Molecular FormulaC23H27Cl2NO3
Molecular Weight436.38 g/mol
Exact Mass435.14
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
SMILESCN(CC(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H27Cl2NO3/c1-26(23(27)17-7-3-2-4-8-17)16-19(18-10-11-20(24)21(25)15-18)12-14-29-22-9-5-6-13-28-22/h2-4,7-8,10-11,15,19,22H,5-6,9,12-14,16H2,1H3
InChIKeyMSTUNPVUWRXVBE-UHFFFAOYSA-N
XLogP5.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide (CID 22137536) is N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide is CN(CC(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide?
The InChIKey is MSTUNPVUWRXVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO3/c1-26(23(27)17-7-3-2-4-8-17)16-19(18-10-11-20(24)21(25)15-18)12-14-29-22-9-5-6-13-28-22/h2-4,7-8,10-11,15,19,22H,5-6,9,12-14,16H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide has a molecular weight of 436.38 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide is sourced from PubChem (CID 22137536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).