4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide

C21H18Cl2N2O2 — CID 68748456

IUPAC4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CNCc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c22-19-2-1-3-20(23)18(19)13-25-12-14-4-8-16(9-5-14)27-17-10-6-15(7-11-17)21(24)26/h1-11,25H,12-13H2,(H2,24,26)
InChIKeyKOXIGTOGGYUAIC-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.17
Rot. Bonds7

About 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide

4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide (PubChem CID 68748456) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide
PubChem CID68748456
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CNCc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c22-19-2-1-3-20(23)18(19)13-25-12-14-4-8-16(9-5-14)27-17-10-6-15(7-11-17)21(24)26/h1-11,25H,12-13H2,(H2,24,26)
InChIKeyKOXIGTOGGYUAIC-UHFFFAOYSA-N
XLogP5.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide (CID 68748456) is 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide is NC(=O)c1ccc(Oc2ccc(CNCc3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide?
The InChIKey is KOXIGTOGGYUAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c22-19-2-1-3-20(23)18(19)13-25-12-14-4-8-16(9-5-14)27-17-10-6-15(7-11-17)21(24)26/h1-11,25H,12-13H2,(H2,24,26).
What are the key properties of 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide?
4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide has a molecular weight of 401.29 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide is sourced from PubChem (CID 68748456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).