4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide

C19H21FN3O3+ — CID 6964019

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20FN3O3/c20-15-2-4-16(5-3-15)21-19(24)23-9-7-22(8-10-23)12-14-1-6-17-18(11-14)26-13-25-17/h1-6,11H,7-10,12-13H2,(H,21,24)/p+1
InChIKeyIKMVAUXBOXCIJH-UHFFFAOYSA-O
MW358.39 g/mol
LogP1.49
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide (PubChem CID 6964019) has the molecular formula C19H21FN3O3+ and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
PubChem CID6964019
Molecular FormulaC19H21FN3O3+
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20FN3O3/c20-15-2-4-16(5-3-15)21-19(24)23-9-7-22(8-10-23)12-14-1-6-17-18(11-14)26-13-25-17/h1-6,11H,7-10,12-13H2,(H,21,24)/p+1
InChIKeyIKMVAUXBOXCIJH-UHFFFAOYSA-O
XLogP1.49
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906548
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide
CID 7176671
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95093916
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021912
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide (CID 6964019) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide?
The InChIKey is IKMVAUXBOXCIJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3O3/c20-15-2-4-16(5-3-15)21-19(24)23-9-7-22(8-10-23)12-14-1-6-17-18(11-14)26-13-25-17/h1-6,11H,7-10,12-13H2,(H,21,24)/p+1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 6964019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).