4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide

C20H22FN3O3 — CID 113109072

IUPAC4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1F)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22FN3O3/c21-17-4-2-1-3-15(17)7-8-22-20(25)24-11-9-23(10-12-24)16-5-6-18-19(13-16)27-14-26-18/h1-6,13H,7-12,14H2,(H,22,25)
InChIKeyJEIKDCSYBFIRCY-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.63
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 113109072) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID113109072
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1F)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22FN3O3/c21-17-4-2-1-3-15(17)7-8-22-20(25)24-11-9-23(10-12-24)16-5-6-18-19(13-16)27-14-26-18/h1-6,13H,7-12,14H2,(H,22,25)
InChIKeyJEIKDCSYBFIRCY-UHFFFAOYSA-N
XLogP2.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221
4-(3-chloro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109046
N-[2-(2-fluorophenyl)ethyl]-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113109055
4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114094
4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113103417
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
N-[2-(2-fluorophenyl)ethyl]-4-propylpiperazine-1-carboxamide
CID 113103148
5-(4-acetylpiperazin-1-yl)-N-[2-(2-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109187365
4-(2,4-dimethoxyphenyl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109057
N-[2-(2-fluorophenyl)ethyl]-4-(4-hydroxybenzoyl)piperazine-1-carboxamide
CID 87000027
4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104385

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide (CID 113109072) is 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide is O=C(NCCc1ccccc1F)N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is JEIKDCSYBFIRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-17-4-2-1-3-15(17)7-8-22-20(25)24-11-9-23(10-12-24)16-5-6-18-19(13-16)27-14-26-18/h1-6,13H,7-12,14H2,(H,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 113109072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).