2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol

C24H32ClN3O2 — CID 23723770

IUPAC2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)c1O
InChIInChI=1S/C24H32ClN3O2/c1-2-30-23-10-3-6-19(24(23)29)17-26-11-5-9-22(18-26)28-14-12-27(13-15-28)21-8-4-7-20(25)16-21/h3-4,6-8,10,16,22,29H,2,5,9,11-15,17-18H2,1H3
InChIKeyJDFXORKCCZHUNF-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.23
Rot. Bonds6

About 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol

2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol (PubChem CID 23723770) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol
PubChem CID23723770
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)c1O
InChIInChI=1S/C24H32ClN3O2/c1-2-30-23-10-3-6-19(24(23)29)17-26-11-5-9-22(18-26)28-14-12-27(13-15-28)21-8-4-7-20(25)16-21/h3-4,6-8,10,16,22,29H,2,5,9,11-15,17-18H2,1H3
InChIKeyJDFXORKCCZHUNF-UHFFFAOYSA-N
XLogP4.23
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol (CID 23723770) is 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol is CCOc1cccc(CN2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)c1O.
What is the InChIKey of 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol?
The InChIKey is JDFXORKCCZHUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-2-30-23-10-3-6-19(24(23)29)17-26-11-5-9-22(18-26)28-14-12-27(13-15-28)21-8-4-7-20(25)16-21/h3-4,6-8,10,16,22,29H,2,5,9,11-15,17-18H2,1H3.
What are the key properties of 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol?
2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol has a molecular weight of 429.99 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-ethoxyphenol is sourced from PubChem (CID 23723770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).