2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol

C15H23I2N3O — CID 71144947

IUPAC2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol
SMILESCN1CCN(CCN(C)Cc2cc(I)cc(I)c2O)CC1
InChIInChI=1S/C15H23I2N3O/c1-18-3-6-20(7-4-18)8-5-19(2)11-12-9-13(16)10-14(17)15(12)21/h9-10,21H,3-8,11H2,1-2H3
InChIKeyIQPDCXXVHAHFFO-UHFFFAOYSA-N
MW515.18 g/mol
LogP2.28
Rot. Bonds5

About 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol

2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol (PubChem CID 71144947) has the molecular formula C15H23I2N3O and a molecular weight of 515.18 g/mol. Its IUPAC name is 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol
PubChem CID71144947
Molecular FormulaC15H23I2N3O
Molecular Weight515.18 g/mol
Exact Mass514.99
IUPAC Name2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol
SMILESCN1CCN(CCN(C)Cc2cc(I)cc(I)c2O)CC1
InChIInChI=1S/C15H23I2N3O/c1-18-3-6-20(7-4-18)8-5-19(2)11-12-9-13(16)10-14(17)15(12)21/h9-10,21H,3-8,11H2,1-2H3
InChIKeyIQPDCXXVHAHFFO-UHFFFAOYSA-N
XLogP2.28
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.18
LogP ≤ 52.28
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

4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride
CID 18965719
2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol
CID 119041348
2-chloro-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 112616281
2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
CID 124863844
4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82979704
2-[[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methyl]-4,6-diiodophenol
CID 71144813
2-ethoxy-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82980200
2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride
CID 6917833
4-methyl-2-[[methyl(2-piperazin-1-ylethyl)amino]methyl]phenol
CID 63325401
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
CID 178078829
5-methyl-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carbohydrazide
CID 63573240

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol?
The IUPAC name of 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol (CID 71144947) is 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol is CN1CCN(CCN(C)Cc2cc(I)cc(I)c2O)CC1.
What is the InChIKey of 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol?
The InChIKey is IQPDCXXVHAHFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23I2N3O/c1-18-3-6-20(7-4-18)8-5-19(2)11-12-9-13(16)10-14(17)15(12)21/h9-10,21H,3-8,11H2,1-2H3.
What are the key properties of 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol?
2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol has a molecular weight of 515.18 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 71144947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).