2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol

C19H22IN3O — CID 1153982

IUPAC2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol
SMILESCCN1CCN(c2ccc(/N=C/c3cc(I)ccc3O)cc2)CC1
InChIInChI=1S/C19H22IN3O/c1-2-22-9-11-23(12-10-22)18-6-4-17(5-7-18)21-14-15-13-16(20)3-8-19(15)24/h3-8,13-14,24H,2,9-12H2,1H3/b21-14+
InChIKeyHHHSUPLNYJAIAQ-KGENOOAVSA-N
MW435.31 g/mol
LogP3.89
Rot. Bonds4

About 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol

2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol (PubChem CID 1153982) has the molecular formula C19H22IN3O and a molecular weight of 435.31 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol
PubChem CID1153982
Molecular FormulaC19H22IN3O
Molecular Weight435.31 g/mol
Exact Mass435.08
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol
SMILESCCN1CCN(c2ccc(/N=C/c3cc(I)ccc3O)cc2)CC1
InChIInChI=1S/C19H22IN3O/c1-2-22-9-11-23(12-10-22)18-6-4-17(5-7-18)21-14-15-13-16(20)3-8-19(15)24/h3-8,13-14,24H,2,9-12H2,1H3/b21-14+
InChIKeyHHHSUPLNYJAIAQ-KGENOOAVSA-N
XLogP3.89
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol (CID 1153982) is 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol is CCN1CCN(c2ccc(/N=C/c3cc(I)ccc3O)cc2)CC1.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol?
The InChIKey is HHHSUPLNYJAIAQ-KGENOOAVSA-N. The full InChI is InChI=1S/C19H22IN3O/c1-2-22-9-11-23(12-10-22)18-6-4-17(5-7-18)21-14-15-13-16(20)3-8-19(15)24/h3-8,13-14,24H,2,9-12H2,1H3/b21-14+.
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol?
2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol has a molecular weight of 435.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-4-iodophenol is sourced from PubChem (CID 1153982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).