3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine

C25H32ClN3O2 — CID 24880222

IUPAC3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOC(C)(c2ccc(Cl)cc2)c2ccnn2C)cc1
InChIInChI=1S/C25H32ClN3O2/c1-25(24-14-16-27-29(24)3,21-8-10-22(26)11-9-21)31-19-5-17-28(2)18-15-20-6-12-23(30-4)13-7-20/h6-14,16H,5,15,17-19H2,1-4H3
InChIKeyOKZAPIMJUXUGQP-UHFFFAOYSA-N
MW442.00 g/mol
LogP4.93
Rot. Bonds11

About 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine

3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 24880222) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine
PubChem CID24880222
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOC(C)(c2ccc(Cl)cc2)c2ccnn2C)cc1
InChIInChI=1S/C25H32ClN3O2/c1-25(24-14-16-27-29(24)3,21-8-10-22(26)11-9-21)31-19-5-17-28(2)18-15-20-6-12-23(30-4)13-7-20/h6-14,16H,5,15,17-19H2,1-4H3
InChIKeyOKZAPIMJUXUGQP-UHFFFAOYSA-N
XLogP4.93
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine (CID 24880222) is 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine is COc1ccc(CCN(C)CCCOC(C)(c2ccc(Cl)cc2)c2ccnn2C)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is OKZAPIMJUXUGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-25(24-14-16-27-29(24)3,21-8-10-22(26)11-9-21)31-19-5-17-28(2)18-15-20-6-12-23(30-4)13-7-20/h6-14,16H,5,15,17-19H2,1-4H3.
What are the key properties of 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine?
3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 442.00 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-1-(2-methylpyrazol-3-yl)ethoxy]-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 24880222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).