3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine

C18H24N4O2 — CID 72885223

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCn1cnnc1CN1CCCC(C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N4O2/c1-18(9-14-4-5-15-16(8-14)24-13-23-15)6-3-7-22(11-18)10-17-20-19-12-21(17)2/h4-5,8,12H,3,6-7,9-11,13H2,1-2H3
InChIKeyQIKZRYMOTLSCIH-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.39
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine

3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 72885223) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID72885223
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCn1cnnc1CN1CCCC(C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N4O2/c1-18(9-14-4-5-15-16(8-14)24-13-23-15)6-3-7-22(11-18)10-17-20-19-12-21(17)2/h4-5,8,12H,3,6-7,9-11,13H2,1-2H3
InChIKeyQIKZRYMOTLSCIH-UHFFFAOYSA-N
XLogP2.39
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine with MolForge

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 97123443
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 97129862
3-[[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl]pyridin-2-amine
CID 97270188
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97135465
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
CID 97140255
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine
CID 97110453
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-2-one
CID 70731456
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 72885223) is 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine is Cn1cnnc1CN1CCCC(C)(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is QIKZRYMOTLSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(9-14-4-5-15-16(8-14)24-13-23-15)6-3-7-22(11-18)10-17-20-19-12-21(17)2/h4-5,8,12H,3,6-7,9-11,13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 328.42 g/mol, XLogP of 2.39, 4 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-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 72885223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).