3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

C21H23FN2O4 — CID 113121090

IUPAC3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)CCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-15(25)24(10-8-16-2-5-18(22)6-3-16)11-9-21(26)23-13-17-4-7-19-20(12-17)28-14-27-19/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)
InChIKeyCYHUOEJZEIXXEP-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.65
Rot. Bonds8

About 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 113121090) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID113121090
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)CCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-15(25)24(10-8-16-2-5-18(22)6-3-16)11-9-21(26)23-13-17-4-7-19-20(12-17)28-14-27-19/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)
InChIKeyCYHUOEJZEIXXEP-UHFFFAOYSA-N
XLogP2.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120936
3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113117101
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 113120931
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-[2-[acetyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]butanamide
CID 113055720
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
2-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113162169

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The IUPAC name of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 113121090) is 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is CC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)CCc1ccc(F)cc1.
What is the InChIKey of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is CYHUOEJZEIXXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-15(25)24(10-8-16-2-5-18(22)6-3-16)11-9-21(26)23-13-17-4-7-19-20(12-17)28-14-27-19/h2-7,12H,8-11,13-14H2,1H3,(H,23,26).
What are the key properties of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 386.42 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is sourced from PubChem (CID 113121090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).