3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C21H26N4O3 — CID 109041927

IUPAC3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCN1CCN(c2ccc(NC(=O)CCNc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H26N4O3/c1-24-10-12-25(13-11-24)18-5-2-16(3-6-18)23-21(26)8-9-22-17-4-7-19-20(14-17)28-15-27-19/h2-7,14,22H,8-13,15H2,1H3,(H,23,26)
InChIKeyABMGRNNJPHDYCQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.61
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 109041927) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID109041927
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCN1CCN(c2ccc(NC(=O)CCNc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H26N4O3/c1-24-10-12-25(13-11-24)18-5-2-16(3-6-18)23-21(26)8-9-22-17-4-7-19-20(14-17)28-15-27-19/h2-7,14,22H,8-13,15H2,1H3,(H,23,26)
InChIKeyABMGRNNJPHDYCQ-UHFFFAOYSA-N
XLogP2.61
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide 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

3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
3-(3-methoxyanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109039569
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
3-(2,4-dimethylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109035216
N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109040894
3-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 17421203
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
N-tert-butyl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109031383
N-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109035128

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 109041927) is 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is CN1CCN(c2ccc(NC(=O)CCNc3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is ABMGRNNJPHDYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-24-10-12-25(13-11-24)18-5-2-16(3-6-18)23-21(26)8-9-22-17-4-7-19-20(14-17)28-15-27-19/h2-7,14,22H,8-13,15H2,1H3,(H,23,26).
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 382.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 109041927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).