5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide

C21H26N2O3 — CID 54084023

IUPAC5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
SMILESCc1ccc(NC(=O)CCCCN(C)C2COc3ccccc3O2)cc1
InChIInChI=1S/C21H26N2O3/c1-16-10-12-17(13-11-16)22-20(24)9-5-6-14-23(2)21-15-25-18-7-3-4-8-19(18)26-21/h3-4,7-8,10-13,21H,5-6,9,14-15H2,1-2H3,(H,22,24)
InChIKeyMPDABOGTYHBKPK-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.83
Rot. Bonds7

About 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide

5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide (PubChem CID 54084023) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide.

Molecular Properties

Compound Name5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
PubChem CID54084023
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
SMILESCc1ccc(NC(=O)CCCCN(C)C2COc3ccccc3O2)cc1
InChIInChI=1S/C21H26N2O3/c1-16-10-12-17(13-11-16)22-20(24)9-5-6-14-23(2)21-15-25-18-7-3-4-8-19(18)26-21/h3-4,7-8,10-13,21H,5-6,9,14-15H2,1-2H3,(H,22,24)
InChIKeyMPDABOGTYHBKPK-UHFFFAOYSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide 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

N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide
CID 19422081
6-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)-methylamino]-N-(4-methoxyphenyl)hexanamide
CID 54065468
2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8785571
5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide
CID 57064590
N'-(3,5-dimethylphenyl)-N-(4-methylphenyl)decanediamide
CID 173312766
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 70297166
N-(4-acetamido-3-methylphenyl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
CID 27378887
N'-(2-hydroxyphenyl)-N-(4-methylphenyl)heptanediamide
CID 45254124
N-(4-methylphenyl)pentanamide
CID 3662375
N'-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-N-(4-methylphenyl)oxamide
CID 2951203
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide?
The IUPAC name of 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide (CID 54084023) is 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide.
What is the SMILES notation for 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide?
The canonical SMILES for 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide is Cc1ccc(NC(=O)CCCCN(C)C2COc3ccccc3O2)cc1.
What is the InChIKey of 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide?
The InChIKey is MPDABOGTYHBKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-10-12-17(13-11-16)22-20(24)9-5-6-14-23(2)21-15-25-18-7-3-4-8-19(18)26-21/h3-4,7-8,10-13,21H,5-6,9,14-15H2,1-2H3,(H,22,24).
What are the key properties of 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide?
5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide has a molecular weight of 354.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide is sourced from PubChem (CID 54084023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).