N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide

C18H20N2O3 — CID 109035569

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
SMILESCc1ccc(NCCC(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H20N2O3/c1-12-3-4-14(9-13(12)2)19-8-7-18(21)20-15-5-6-16-17(10-15)23-11-22-16/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyYVIVHIHQBVTRLO-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.47
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide

N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide (PubChem CID 109035569) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
PubChem CID109035569
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
SMILESCc1ccc(NCCC(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H20N2O3/c1-12-3-4-14(9-13(12)2)19-8-7-18(21)20-15-5-6-16-17(10-15)23-11-22-16/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyYVIVHIHQBVTRLO-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041927
3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
CID 109040338
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichloroanilino)propanamide
CID 109042278
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
CID 109032303
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 110370490
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109041308
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide (CID 109035569) is N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide is Cc1ccc(NCCC(=O)Nc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide?
The InChIKey is YVIVHIHQBVTRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-3-4-14(9-13(12)2)19-8-7-18(21)20-15-5-6-16-17(10-15)23-11-22-16/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide has a molecular weight of 312.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide is sourced from PubChem (CID 109035569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).