3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide

C17H22N4O3 — CID 70725571

IUPAC3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(C)n1cnnc1CN(C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O3/c1-12(2)21-10-18-19-16(21)9-20(3)17(22)7-5-13-4-6-14-15(8-13)24-11-23-14/h4,6,8,10,12H,5,7,9,11H2,1-3H3
InChIKeyXAIYZTLHPRNEKZ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.18
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 70725571) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID70725571
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(C)n1cnnc1CN(C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O3/c1-12(2)21-10-18-19-16(21)9-20(3)17(22)7-5-13-4-6-14-15(8-13)24-11-23-14/h4,6,8,10,12H,5,7,9,11H2,1-3H3
InChIKeyXAIYZTLHPRNEKZ-UHFFFAOYSA-N
XLogP2.18
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
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CID 70708251
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573502
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
3-(1,3-benzodioxol-5-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 30186764
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27863741
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 25280667
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
CID 120608250
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 97123443
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7675719
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide (CID 70725571) is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide is CC(C)n1cnnc1CN(C)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is XAIYZTLHPRNEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(2)21-10-18-19-16(21)9-20(3)17(22)7-5-13-4-6-14-15(8-13)24-11-23-14/h4,6,8,10,12H,5,7,9,11H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 330.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 70725571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).