2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol

C17H27I2N3O — CID 71144813

IUPAC2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol
SMILESCN(C)CCN(C)C1CCN(Cc2cc(I)cc(I)c2O)CC1
InChIInChI=1S/C17H27I2N3O/c1-20(2)8-9-21(3)15-4-6-22(7-5-15)12-13-10-14(18)11-16(19)17(13)23/h10-11,15,23H,4-9,12H2,1-3H3
InChIKeyAUFJSQOHZXKMJL-UHFFFAOYSA-N
MW543.23 g/mol
LogP3.06
Rot. Bonds6

About 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol

2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol (PubChem CID 71144813) has the molecular formula C17H27I2N3O and a molecular weight of 543.23 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol
PubChem CID71144813
Molecular FormulaC17H27I2N3O
Molecular Weight543.23 g/mol
Exact Mass543.02
IUPAC Name2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol
SMILESCN(C)CCN(C)C1CCN(Cc2cc(I)cc(I)c2O)CC1
InChIInChI=1S/C17H27I2N3O/c1-20(2)8-9-21(3)15-4-6-22(7-5-15)12-13-10-14(18)11-16(19)17(13)23/h10-11,15,23H,4-9,12H2,1-3H3
InChIKeyAUFJSQOHZXKMJL-UHFFFAOYSA-N
XLogP3.06
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol
CID 71144947
N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 46958261
2-[[4-(diethylamino)piperidin-1-yl]methyl]-4-[2-(1-hydroxycyclohexyl)ethynyl]-6-iodophenol
CID 71144944
3-[(1-benzylpiperidin-4-yl)-methylamino]propan-1-ol
CID 22712052
ethane;N,N,N'-trimethyl-N'-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 144721860
3-[[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 111381460
1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 43793182
2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042871
N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methyl-3-(piperidin-1-ylmethyl)benzamide
CID 122152760
4-bromo-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenol
CID 82981617
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-ethoxyphenol
CID 82977269
3-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 111381510

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol (CID 71144813) is 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol is CN(C)CCN(C)C1CCN(Cc2cc(I)cc(I)c2O)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol?
The InChIKey is AUFJSQOHZXKMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27I2N3O/c1-20(2)8-9-21(3)15-4-6-22(7-5-15)12-13-10-14(18)11-16(19)17(13)23/h10-11,15,23H,4-9,12H2,1-3H3.
What are the key properties of 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol?
2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol has a molecular weight of 543.23 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol is sourced from PubChem (CID 71144813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).