4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

C19H28N4O3 — CID 72873801

IUPAC4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCCOCc1nc(-c2cccc(OC)c2OC)n(C2CCN(C)CC2)n1
InChIInChI=1S/C19H28N4O3/c1-5-26-13-17-20-19(15-7-6-8-16(24-3)18(15)25-4)23(21-17)14-9-11-22(2)12-10-14/h6-8,14H,5,9-13H2,1-4H3
InChIKeyFQCWESBFPMZKEL-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.77
Rot. Bonds7

About 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (PubChem CID 72873801) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
PubChem CID72873801
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCCOCc1nc(-c2cccc(OC)c2OC)n(C2CCN(C)CC2)n1
InChIInChI=1S/C19H28N4O3/c1-5-26-13-17-20-19(15-7-6-8-16(24-3)18(15)25-4)23(21-17)14-9-11-22(2)12-10-14/h6-8,14H,5,9-13H2,1-4H3
InChIKeyFQCWESBFPMZKEL-UHFFFAOYSA-N
XLogP2.77
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The IUPAC name of 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (CID 72873801) is 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The canonical SMILES for 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is CCOCc1nc(-c2cccc(OC)c2OC)n(C2CCN(C)CC2)n1.
What is the InChIKey of 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The InChIKey is FQCWESBFPMZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-26-13-17-20-19(15-7-6-8-16(24-3)18(15)25-4)23(21-17)14-9-11-22(2)12-10-14/h6-8,14H,5,9-13H2,1-4H3.
What are the key properties of 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine has a molecular weight of 360.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dimethoxyphenyl)-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is sourced from PubChem (CID 72873801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).