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

C17H17FN2O3 — CID 108997703

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
SMILESO=C(CNCc1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O3/c18-14-4-1-12(2-5-14)8-19-10-17(21)20-9-13-3-6-15-16(7-13)23-11-22-15/h1-7,19H,8-11H2,(H,20,21)
InChIKeyCTMSYNDMWZBICM-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.96
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide (PubChem CID 108997703) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
PubChem CID108997703
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
SMILESO=C(CNCc1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O3/c18-14-4-1-12(2-5-14)8-19-10-17(21)20-9-13-3-6-15-16(7-13)23-11-22-15/h1-7,19H,8-11H2,(H,20,21)
InChIKeyCTMSYNDMWZBICM-UHFFFAOYSA-N
XLogP1.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-difluoroanilino)acetamide
CID 108998869
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide (CID 108997703) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide is O=C(CNCc1ccc(F)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide?
The InChIKey is CTMSYNDMWZBICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-14-4-1-12(2-5-14)8-19-10-17(21)20-9-13-3-6-15-16(7-13)23-11-22-15/h1-7,19H,8-11H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide has a molecular weight of 316.33 g/mol, XLogP of 1.96, 6 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-fluorophenyl)methylamino]acetamide is sourced from PubChem (CID 108997703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).