N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride

C21H24ClFN2O3 — CID 52985969

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(F)cc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C21H23FN2O3.ClH/c22-17-6-3-15(4-7-17)11-21(25)23-13-18(24-9-1-2-10-24)16-5-8-19-20(12-16)27-14-26-19;/h3-8,12,18H,1-2,9-11,13-14H2,(H,23,25);1H
InChIKeyHYHDTIZHZMICMG-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.47
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride

N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride (PubChem CID 52985969) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
PubChem CID52985969
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(F)cc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C21H23FN2O3.ClH/c22-17-6-3-15(4-7-17)11-21(25)23-13-18(24-9-1-2-10-24)16-5-8-19-20(12-16)27-14-26-19;/h3-8,12,18H,1-2,9-11,13-14H2,(H,23,25);1H
InChIKeyHYHDTIZHZMICMG-UHFFFAOYSA-N
XLogP3.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 42457175
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-(4-chlorophenyl)acetamide
CID 22583873
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]pentanamide
CID 110287494
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 29095166
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
CID 110427617
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919
1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
CID 110354126
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 51622142
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride (CID 52985969) is N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride is Cl.O=C(Cc1ccc(F)cc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
The InChIKey is HYHDTIZHZMICMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.ClH/c22-17-6-3-15(4-7-17)11-21(25)23-13-18(24-9-1-2-10-24)16-5-8-19-20(12-16)27-14-26-19;/h3-8,12,18H,1-2,9-11,13-14H2,(H,23,25);1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 52985969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).