N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide

C22H25FN2O4 — CID 133213072

IUPACN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(Cc1ccc(F)cc1)C(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25FN2O4/c1-14(2)22(27)25(12-16-4-7-18(23)8-5-16)15(3)21(26)24-11-17-6-9-19-20(10-17)29-13-28-19/h4-10,14-15H,11-13H2,1-3H3,(H,24,26)
InChIKeyLSHIUGUBEGLUSK-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.24
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide

N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide (PubChem CID 133213072) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
PubChem CID133213072
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(Cc1ccc(F)cc1)C(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25FN2O4/c1-14(2)22(27)25(12-16-4-7-18(23)8-5-16)15(3)21(26)24-11-17-6-9-19-20(10-17)29-13-28-19/h4-10,14-15H,11-13H2,1-3H3,(H,24,26)
InChIKeyLSHIUGUBEGLUSK-UHFFFAOYSA-N
XLogP3.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213185
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 133149629
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149730
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 133149574
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215162
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide
CID 133238187
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide (CID 133213072) is N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide is CC(C)C(=O)N(Cc1ccc(F)cc1)C(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide?
The InChIKey is LSHIUGUBEGLUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-14(2)22(27)25(12-16-4-7-18(23)8-5-16)15(3)21(26)24-11-17-6-9-19-20(10-17)29-13-28-19/h4-10,14-15H,11-13H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide?
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide has a molecular weight of 400.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 133213072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).