1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine

C20H27N3O2 — CID 70781685

IUPAC1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
SMILESCc1cc2c(cc1CN1CCCCC1CCn1ccnc1C)OCO2
InChIInChI=1S/C20H27N3O2/c1-15-11-19-20(25-14-24-19)12-17(15)13-23-8-4-3-5-18(23)6-9-22-10-7-21-16(22)2/h7,10-12,18H,3-6,8-9,13-14H2,1-2H3
InChIKeyBEEVMVBQNLGDQO-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.67
Rot. Bonds5

About 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine

1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine (PubChem CID 70781685) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine.

Molecular Properties

Compound Name1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
PubChem CID70781685
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
SMILESCc1cc2c(cc1CN1CCCCC1CCn1ccnc1C)OCO2
InChIInChI=1S/C20H27N3O2/c1-15-11-19-20(25-14-24-19)12-17(15)13-23-8-4-3-5-18(23)6-9-22-10-7-21-16(22)2/h7,10-12,18H,3-6,8-9,13-14H2,1-2H3
InChIKeyBEEVMVBQNLGDQO-UHFFFAOYSA-N
XLogP3.67
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
The IUPAC name of 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine (CID 70781685) is 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine.
What is the SMILES notation for 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
The canonical SMILES for 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine is Cc1cc2c(cc1CN1CCCCC1CCn1ccnc1C)OCO2.
What is the InChIKey of 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
The InChIKey is BEEVMVBQNLGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-11-19-20(25-14-24-19)12-17(15)13-23-8-4-3-5-18(23)6-9-22-10-7-21-16(22)2/h7,10-12,18H,3-6,8-9,13-14H2,1-2H3.
What are the key properties of 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine has a molecular weight of 341.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine is sourced from PubChem (CID 70781685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).