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

C20H23N3O3 — CID 113111704

IUPAC4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C20H23N3O3/c1-14-3-4-16(11-15(14)2)21-20(24)23-9-7-22(8-10-23)17-5-6-18-19(12-17)26-13-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,24)
InChIKeyYCAXFFRSYWNKMQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.39
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 113111704) 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-(3,4-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
PubChem CID113111704
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C20H23N3O3/c1-14-3-4-16(11-15(14)2)21-20(24)23-9-7-22(8-10-23)17-5-6-18-19(12-17)26-13-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,24)
InChIKeyYCAXFFRSYWNKMQ-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

4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 113111952
4-(3-acetylphenyl)-N-(1,3-benzodioxol-5-yl)piperazine-1-carboxamide
CID 113114155
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114068
N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113934
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112475
N-(3,4-dimethylphenyl)-4-(2-morpholin-4-ylphenyl)piperazine-1-carboxamide
CID 113111700
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
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-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (CID 113111704) is 4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is YCAXFFRSYWNKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-3-4-16(11-15(14)2)21-20(24)23-9-7-22(8-10-23)17-5-6-18-19(12-17)26-13-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(3,4-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-(3,4-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113111704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).