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

C19H22N2O3 — CID 45154761

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCNCC1COc2ccccc2O1
InChIInChI=1S/C19H22N2O3/c1-14-6-2-3-7-16(14)21-19(22)10-11-20-12-15-13-23-17-8-4-5-9-18(17)24-15/h2-9,15,20H,10-13H2,1H3,(H,21,22)
InChIKeyKVSKNBQTKPEUCB-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.75
Rot. Bonds6

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

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide (PubChem CID 45154761) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide
PubChem CID45154761
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCNCC1COc2ccccc2O1
InChIInChI=1S/C19H22N2O3/c1-14-6-2-3-7-16(14)21-19(22)10-11-20-12-15-13-23-17-8-4-5-9-18(17)24-15/h2-9,15,20H,10-13H2,1H3,(H,21,22)
InChIKeyKVSKNBQTKPEUCB-UHFFFAOYSA-N
XLogP2.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N-(4-acetamido-3-methylphenyl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
CID 27378887
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553185
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 70297166
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide (CID 45154761) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCNCC1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide?
The InChIKey is KVSKNBQTKPEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-6-2-3-7-16(14)21-19(22)10-11-20-12-15-13-23-17-8-4-5-9-18(17)24-15/h2-9,15,20H,10-13H2,1H3,(H,21,22).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide has a molecular weight of 326.40 g/mol, XLogP of 2.75, 6 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-3-ylmethylamino)-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 45154761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).