N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide

C23H20ClFN2O3 — CID 42852598

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide
SMILESO=C(Cc1ccc(NCc2ccc(F)c(Cl)c2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20ClFN2O3/c24-19-9-16(3-7-20(19)25)12-26-18-5-1-15(2-6-18)11-23(28)27-13-17-4-8-21-22(10-17)30-14-29-21/h1-10,26H,11-14H2,(H,27,28)
InChIKeyOAHKSJFEWORHCI-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.68
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide (PubChem CID 42852598) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide
PubChem CID42852598
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide
SMILESO=C(Cc1ccc(NCc2ccc(F)c(Cl)c2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20ClFN2O3/c24-19-9-16(3-7-20(19)25)12-26-18-5-1-15(2-6-18)11-23(28)27-13-17-4-8-21-22(10-17)30-14-29-21/h1-10,26H,11-14H2,(H,27,28)
InChIKeyOAHKSJFEWORHCI-UHFFFAOYSA-N
XLogP4.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108976462
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide
CID 109171471
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109190697
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
CID 43736492
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide (CID 42852598) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide is O=C(Cc1ccc(NCc2ccc(F)c(Cl)c2)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide?
The InChIKey is OAHKSJFEWORHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c24-19-9-16(3-7-20(19)25)12-26-18-5-1-15(2-6-18)11-23(28)27-13-17-4-8-21-22(10-17)30-14-29-21/h1-10,26H,11-14H2,(H,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide has a molecular weight of 426.88 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide is sourced from PubChem (CID 42852598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).