3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide

C18H20N2O3 — CID 109034407

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-13-2-4-14(5-3-13)20-18(21)8-9-19-15-6-7-16-17(12-15)23-11-10-22-16/h2-7,12,19H,8-11H2,1H3,(H,20,21)
InChIKeySMAPDJMBMILHJE-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.21
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide (PubChem CID 109034407) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
PubChem CID109034407
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-13-2-4-14(5-3-13)20-18(21)8-9-19-15-6-7-16-17(12-15)23-11-10-22-16/h2-7,12,19H,8-11H2,1H3,(H,20,21)
InChIKeySMAPDJMBMILHJE-UHFFFAOYSA-N
XLogP3.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
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-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042186
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 8849984
3-(2,6-diethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 109037137
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51160449
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109037184
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylanilino)propanamide
CID 109036236
N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042355

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide (CID 109034407) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCNc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide?
The InChIKey is SMAPDJMBMILHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-2-4-14(5-3-13)20-18(21)8-9-19-15-6-7-16-17(12-15)23-11-10-22-16/h2-7,12,19H,8-11H2,1H3,(H,20,21).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide has a molecular weight of 312.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 109034407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).