2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol

C24H35IN2O2 — CID 71144944

IUPAC2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol
SMILESCCN(CC)C1CCN(Cc2cc(C#CC3(O)CCCCC3)cc(I)c2O)CC1
InChIInChI=1S/C24H35IN2O2/c1-3-27(4-2)21-9-14-26(15-10-21)18-20-16-19(17-22(25)23(20)28)8-13-24(29)11-6-5-7-12-24/h16-17,21,28-29H,3-7,9-12,14-15,18H2,1-2H3
InChIKeyIBVYFMBUJCLHRP-UHFFFAOYSA-N
MW510.46 g/mol
LogP4.35
Rot. Bonds5

About 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol

2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol (PubChem CID 71144944) has the molecular formula C24H35IN2O2 and a molecular weight of 510.46 g/mol. Its IUPAC name is 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol.

Molecular Properties

Compound Name2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol
PubChem CID71144944
Molecular FormulaC24H35IN2O2
Molecular Weight510.46 g/mol
Exact Mass510.17
IUPAC Name2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol
SMILESCCN(CC)C1CCN(Cc2cc(C#CC3(O)CCCCC3)cc(I)c2O)CC1
InChIInChI=1S/C24H35IN2O2/c1-3-27(4-2)21-9-14-26(15-10-21)18-20-16-19(17-22(25)23(20)28)8-13-24(29)11-6-5-7-12-24/h16-17,21,28-29H,3-7,9-12,14-15,18H2,1-2H3
InChIKeyIBVYFMBUJCLHRP-UHFFFAOYSA-N
XLogP4.35
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol?
The IUPAC name of 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol (CID 71144944) is 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol.
What is the SMILES notation for 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol?
The canonical SMILES for 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol is CCN(CC)C1CCN(Cc2cc(C#CC3(O)CCCCC3)cc(I)c2O)CC1.
What is the InChIKey of 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol?
The InChIKey is IBVYFMBUJCLHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35IN2O2/c1-3-27(4-2)21-9-14-26(15-10-21)18-20-16-19(17-22(25)23(20)28)8-13-24(29)11-6-5-7-12-24/h16-17,21,28-29H,3-7,9-12,14-15,18H2,1-2H3.
What are the key properties of 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol?
2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol has a molecular weight of 510.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol is sourced from PubChem (CID 71144944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).