2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine

C26H34N4O — CID 122624237

IUPAC2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(CCN2CCC(CCNCc3cnn(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C26H34N4O/c1-31-26-9-7-22(8-10-26)12-16-29-17-13-23(14-18-29)11-15-27-19-24-20-28-30(21-24)25-5-3-2-4-6-25/h2-10,20-21,23,27H,11-19H2,1H3
InChIKeyHUISCMVVKZDLAQ-UHFFFAOYSA-N
MW418.59 g/mol
LogP4.32
Rot. Bonds10

About 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine

2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine (PubChem CID 122624237) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
PubChem CID122624237
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(CCN2CCC(CCNCc3cnn(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C26H34N4O/c1-31-26-9-7-22(8-10-26)12-16-29-17-13-23(14-18-29)11-15-27-19-24-20-28-30(21-24)25-5-3-2-4-6-25/h2-10,20-21,23,27H,11-19H2,1H3
InChIKeyHUISCMVVKZDLAQ-UHFFFAOYSA-N
XLogP4.32
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methoxyphenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 127043268
1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136978
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
1-[2-(3-methoxyphenyl)ethyl]-4-[2-(4-methoxyphenyl)ethyl]piperidine;hydrochloride
CID 127043453
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
2-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]ethylcarbamic acid
CID 68849802
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
4-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine;tritiomethane
CID 159926566
2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane
CID 18288296
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 60668857
N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]thiohydroxylamine
CID 123350321

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine (CID 122624237) is 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine is COc1ccc(CCN2CCC(CCNCc3cnn(-c4ccccc4)c3)CC2)cc1.
What is the InChIKey of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is HUISCMVVKZDLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O/c1-31-26-9-7-22(8-10-26)12-16-29-17-13-23(14-18-29)11-15-27-19-24-20-28-30(21-24)25-5-3-2-4-6-25/h2-10,20-21,23,27H,11-19H2,1H3.
What are the key properties of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 418.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 122624237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).