4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide

C20H23N3O3 — CID 113108917

IUPAC4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O3/c24-20(21-9-8-16-4-2-1-3-5-16)23-12-10-22(11-13-23)17-6-7-18-19(14-17)26-15-25-18/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeyTZYXXAISEALFDR-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.49
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide (PubChem CID 113108917) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
PubChem CID113108917
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O3/c24-20(21-9-8-16-4-2-1-3-5-16)23-12-10-22(11-13-23)17-6-7-18-19(14-17)26-15-25-18/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeyTZYXXAISEALFDR-UHFFFAOYSA-N
XLogP2.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.49
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-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221
4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109072
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
4-(3,5-dimethylphenyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108874
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114094
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961873

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide (CID 113108917) is 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide is O=C(NCCc1ccccc1)N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide?
The InChIKey is TZYXXAISEALFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(21-9-8-16-4-2-1-3-5-16)23-12-10-22(11-13-23)17-6-7-18-19(14-17)26-15-25-18/h1-7,14H,8-13,15H2,(H,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.49, 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-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).