2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol

C16H25I2N3O — CID 119041348

IUPAC2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol
SMILESCCN1CCN(CCCNCc2cc(I)cc(I)c2O)CC1
InChIInChI=1S/C16H25I2N3O/c1-2-20-6-8-21(9-7-20)5-3-4-19-12-13-10-14(17)11-15(18)16(13)22/h10-11,19,22H,2-9,12H2,1H3
InChIKeyXUWXEWPRZSEVAU-UHFFFAOYSA-N
MW529.20 g/mol
LogP2.72
Rot. Bonds7

About 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol

2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol (PubChem CID 119041348) has the molecular formula C16H25I2N3O and a molecular weight of 529.20 g/mol. Its IUPAC name is 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol
PubChem CID119041348
Molecular FormulaC16H25I2N3O
Molecular Weight529.20 g/mol
Exact Mass529.01
IUPAC Name2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol
SMILESCCN1CCN(CCCNCc2cc(I)cc(I)c2O)CC1
InChIInChI=1S/C16H25I2N3O/c1-2-20-6-8-21(9-7-20)5-3-4-19-12-13-10-14(17)11-15(18)16(13)22/h10-11,19,22H,2-9,12H2,1H3
InChIKeyXUWXEWPRZSEVAU-UHFFFAOYSA-N
XLogP2.72
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.20
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol with MolForge

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Related Compounds

2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 119041326
1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide
CID 123276398
2-(ethylaminomethyl)-4,6-diiodophenol
CID 130693520
2,4-diiodo-6-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenol
CID 71144947
4-iodo-2-methyl-6-[(2-morpholin-4-ylethylamino)methyl]phenol
CID 45028510
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
CID 124863844
2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 115924245
4-methyl-2-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 55203597
4-methoxy-2-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28658335
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol?
The IUPAC name of 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol (CID 119041348) is 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol is CCN1CCN(CCCNCc2cc(I)cc(I)c2O)CC1.
What is the InChIKey of 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol?
The InChIKey is XUWXEWPRZSEVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25I2N3O/c1-2-20-6-8-21(9-7-20)5-3-4-19-12-13-10-14(17)11-15(18)16(13)22/h10-11,19,22H,2-9,12H2,1H3.
What are the key properties of 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol?
2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol has a molecular weight of 529.20 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol is sourced from PubChem (CID 119041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).