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

C21H25N3O4 — CID 113113934

IUPACN-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCC(C)Oc1ccc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(2)28-18-6-4-17(5-7-18)23-9-11-24(12-10-23)21(25)22-16-3-8-19-20(13-16)27-14-26-19/h3-8,13,15H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyNSVDNYXYLFOLIK-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.56
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 113113934) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID113113934
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCC(C)Oc1ccc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(2)28-18-6-4-17(5-7-18)23-9-11-24(12-10-23)21(25)22-16-3-8-19-20(13-16)27-14-26-19/h3-8,13,15H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyNSVDNYXYLFOLIK-UHFFFAOYSA-N
XLogP3.56
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetamidophenyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113951
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 108989994
N-(3-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113577
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902018
4-(3-acetylphenyl)-N-(1,3-benzodioxol-5-yl)piperazine-1-carboxamide
CID 113114155
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144
N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50947655
N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 113113934) is N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CC(C)Oc1ccc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is NSVDNYXYLFOLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(2)28-18-6-4-17(5-7-18)23-9-11-24(12-10-23)21(25)22-16-3-8-19-20(13-16)27-14-26-19/h3-8,13,15H,9-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113113934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).