4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide

C21H23N3O4 — CID 23819713

IUPAC4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23N3O4/c25-20(17-6-7-18-19(14-17)28-15-27-18)23-10-12-24(13-11-23)21(26)22-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,22,26)
InChIKeyDALQFFPTCBTVEL-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.13
Rot. Bonds4

About 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide

4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide (PubChem CID 23819713) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
PubChem CID23819713
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23N3O4/c25-20(17-6-7-18-19(14-17)28-15-27-18)23-10-12-24(13-11-23)21(26)22-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,22,26)
InChIKeyDALQFFPTCBTVEL-UHFFFAOYSA-N
XLogP2.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone
CID 143935519
1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide
CID 90512779
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
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzoylpiperidine-4-carboxamide
CID 110615621
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide (CID 23819713) is 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide is O=C(NCCc1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide?
The InChIKey is DALQFFPTCBTVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(17-6-7-18-19(14-17)28-15-27-18)23-10-12-24(13-11-23)21(26)22-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,22,26).
What are the key properties of 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide?
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 23819713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).