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

C20H23N3O3 — CID 113111952

IUPAC4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C20H23N3O3/c1-14-4-3-5-17(15(14)2)21-20(24)23-10-8-22(9-11-23)16-6-7-18-19(12-16)26-13-25-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24)
InChIKeyZXNLDAMPKDHWOE-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.39
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 113111952) 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-(2,3-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
PubChem CID113111952
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C20H23N3O3/c1-14-4-3-5-17(15(14)2)21-20(24)23-10-8-22(9-11-23)16-6-7-18-19(12-16)26-13-25-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24)
InChIKeyZXNLDAMPKDHWOE-UHFFFAOYSA-N
XLogP3.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.39
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

N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111604
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114094
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3839304
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112475
4-(3-acetylphenyl)-N-(1,3-benzodioxol-5-yl)piperazine-1-carboxamide
CID 113114155
4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104385
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
N-(2,3-dimethylphenyl)-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111919
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide (CID 113111952) is 4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is ZXNLDAMPKDHWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-4-3-5-17(15(14)2)21-20(24)23-10-8-22(9-11-23)16-6-7-18-19(12-16)26-13-25-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 3.39, 2 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-(2,3-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113111952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).