2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol

C17H27I2N3O — CID 124863844

IUPAC2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
SMILESCC(C)[C@@H](CNCc1cc(I)cc(I)c1O)N1CCN(C)CC1
InChIInChI=1S/C17H27I2N3O/c1-12(2)16(22-6-4-21(3)5-7-22)11-20-10-13-8-14(18)9-15(19)17(13)23/h8-9,12,16,20,23H,4-7,10-11H2,1-3H3/t16-/m1/s1
InChIKeyUTFHZDJOUFWUBK-MRXNPFEDSA-N
MW543.23 g/mol
LogP2.96
Rot. Bonds6

About 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol

2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol (PubChem CID 124863844) has the molecular formula C17H27I2N3O and a molecular weight of 543.23 g/mol. Its IUPAC name is 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
PubChem CID124863844
Molecular FormulaC17H27I2N3O
Molecular Weight543.23 g/mol
Exact Mass543.02
IUPAC Name2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
SMILESCC(C)[C@@H](CNCc1cc(I)cc(I)c1O)N1CCN(C)CC1
InChIInChI=1S/C17H27I2N3O/c1-12(2)16(22-6-4-21(3)5-7-22)11-20-10-13-8-14(18)9-15(19)17(13)23/h8-9,12,16,20,23H,4-7,10-11H2,1-3H3/t16-/m1/s1
InChIKeyUTFHZDJOUFWUBK-MRXNPFEDSA-N
XLogP2.96
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.23
LogP ≤ 52.96
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'}

Analyze 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
The IUPAC name of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol (CID 124863844) is 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol is CC(C)[C@@H](CNCc1cc(I)cc(I)c1O)N1CCN(C)CC1.
What is the InChIKey of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
The InChIKey is UTFHZDJOUFWUBK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H27I2N3O/c1-12(2)16(22-6-4-21(3)5-7-22)11-20-10-13-8-14(18)9-15(19)17(13)23/h8-9,12,16,20,23H,4-7,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol has a molecular weight of 543.23 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol is sourced from PubChem (CID 124863844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).