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

C21H32N4O — CID 45224287

IUPAC1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1CCN1CCCC(CN(C)Cc2cc(C)[nH]n2)C1
InChIInChI=1S/C21H32N4O/c1-17-13-20(23-22-17)16-24(2)14-18-7-6-11-25(15-18)12-10-19-8-4-5-9-21(19)26-3/h4-5,8-9,13,18H,6-7,10-12,14-16H2,1-3H3,(H,22,23)
InChIKeyUJZXEAIAWYANSK-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.11
Rot. Bonds8

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

1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine (PubChem CID 45224287) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
PubChem CID45224287
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1CCN1CCCC(CN(C)Cc2cc(C)[nH]n2)C1
InChIInChI=1S/C21H32N4O/c1-17-13-20(23-22-17)16-24(2)14-18-7-6-11-25(15-18)12-10-19-8-4-5-9-21(19)26-3/h4-5,8-9,13,18H,6-7,10-12,14-16H2,1-3H3,(H,22,23)
InChIKeyUJZXEAIAWYANSK-UHFFFAOYSA-N
XLogP3.11
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine (CID 45224287) is 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine is COc1ccccc1CCN1CCCC(CN(C)Cc2cc(C)[nH]n2)C1.
What is the InChIKey of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
The InChIKey is UJZXEAIAWYANSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-17-13-20(23-22-17)16-24(2)14-18-7-6-11-25(15-18)12-10-19-8-4-5-9-21(19)26-3/h4-5,8-9,13,18H,6-7,10-12,14-16H2,1-3H3,(H,22,23).
What are the key properties of 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine has a molecular weight of 356.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 45224287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).