3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide

C14H16N4O3 — CID 122561293

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCn1ccnn1
InChIInChI=1S/C14H16N4O3/c19-14(15-5-7-18-8-6-16-17-18)4-2-11-1-3-12-13(9-11)21-10-20-12/h1,3,6,8-9H,2,4-5,7,10H2,(H,15,19)
InChIKeyXCFDNRUSHIBWDP-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.76
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide (PubChem CID 122561293) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
PubChem CID122561293
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCn1ccnn1
InChIInChI=1S/C14H16N4O3/c19-14(15-5-7-18-8-6-16-17-18)4-2-11-1-3-12-13(9-11)21-10-20-12/h1,3,6,8-9H,2,4-5,7,10H2,(H,15,19)
InChIKeyXCFDNRUSHIBWDP-UHFFFAOYSA-N
XLogP0.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 43066995
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 131952515
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]pyridine-4-carbohydrazide
CID 25295416
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide (CID 122561293) is 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)NCCn1ccnn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide?
The InChIKey is XCFDNRUSHIBWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-14(15-5-7-18-8-6-16-17-18)4-2-11-1-3-12-13(9-11)21-10-20-12/h1,3,6,8-9H,2,4-5,7,10H2,(H,15,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide has a molecular weight of 288.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 122561293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).