3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide

C16H24N2O3 — CID 60926380

IUPAC3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
SMILESCC(CCc1ccc2c(c1)OCO2)NCCC(=O)N(C)C
InChIInChI=1S/C16H24N2O3/c1-12(17-9-8-16(19)18(2)3)4-5-13-6-7-14-15(10-13)21-11-20-14/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyTVGMLWCMHNICQM-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.80
Rot. Bonds7

About 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide (PubChem CID 60926380) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
PubChem CID60926380
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
SMILESCC(CCc1ccc2c(c1)OCO2)NCCC(=O)N(C)C
InChIInChI=1S/C16H24N2O3/c1-12(17-9-8-16(19)18(2)3)4-5-13-6-7-14-15(10-13)21-11-20-14/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyTVGMLWCMHNICQM-UHFFFAOYSA-N
XLogP1.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
CID 106395340
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
CID 119164824
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide (CID 60926380) is 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide is CC(CCc1ccc2c(c1)OCO2)NCCC(=O)N(C)C.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide?
The InChIKey is TVGMLWCMHNICQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(17-9-8-16(19)18(2)3)4-5-13-6-7-14-15(10-13)21-11-20-14/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide?
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide has a molecular weight of 292.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 60926380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).