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

C19H20ClN3O3 — CID 113113297

IUPAC4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1Cl
InChIInChI=1S/C19H20ClN3O3/c1-13-2-3-14(10-16(13)20)21-19(24)23-8-6-22(7-9-23)15-4-5-17-18(11-15)26-12-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,24)
InChIKeyAUFOVCNSYZICMC-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.73
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 113113297) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID113113297
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1Cl
InChIInChI=1S/C19H20ClN3O3/c1-13-2-3-14(10-16(13)20)21-19(24)23-8-6-22(7-9-23)15-4-5-17-18(11-15)26-12-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,24)
InChIKeyAUFOVCNSYZICMC-UHFFFAOYSA-N
XLogP3.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
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
N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113934
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114068
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112475
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (CID 113113297) is 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1Cl.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is AUFOVCNSYZICMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-13-2-3-14(10-16(13)20)21-19(24)23-8-6-22(7-9-23)15-4-5-17-18(11-15)26-12-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 3.73, 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-chloro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113113297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).