1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine

C20H31N5O — CID 72849976

IUPAC1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1CCN1CCC(CN(C)Cc2n[nH]c(C)n2)CC1
InChIInChI=1S/C20H31N5O/c1-16-21-20(23-22-16)15-24(2)14-17-8-11-25(12-9-17)13-10-18-6-4-5-7-19(18)26-3/h4-7,17H,8-15H2,1-3H3,(H,21,22,23)
InChIKeyIBVNSLIXPQMIEQ-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.51
Rot. Bonds8

About 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine

1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 72849976) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID72849976
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1CCN1CCC(CN(C)Cc2n[nH]c(C)n2)CC1
InChIInChI=1S/C20H31N5O/c1-16-21-20(23-22-16)15-24(2)14-17-8-11-25(12-9-17)13-10-18-6-4-5-7-19(18)26-3/h4-7,17H,8-15H2,1-3H3,(H,21,22,23)
InChIKeyIBVNSLIXPQMIEQ-UHFFFAOYSA-N
XLogP2.51
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine (CID 72849976) is 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine is COc1ccccc1CCN1CCC(CN(C)Cc2n[nH]c(C)n2)CC1.
What is the InChIKey of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is IBVNSLIXPQMIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-16-21-20(23-22-16)15-24(2)14-17-8-11-25(12-9-17)13-10-18-6-4-5-7-19(18)26-3/h4-7,17H,8-15H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 357.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 72849976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).