2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol

C28H42N4O2 — CID 135587662

IUPAC2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(/C=N/CCCNCCNCCC/N=C/c2cc(C(C)C)ccc2O)c1
InChIInChI=1S/C28H42N4O2/c1-21(2)23-7-9-27(33)25(17-23)19-31-13-5-11-29-15-16-30-12-6-14-32-20-26-18-24(22(3)4)8-10-28(26)34/h7-10,17-22,29-30,33-34H,5-6,11-16H2,1-4H3/b31-19+,32-20+
InChIKeyWJUKIFNKSMOXAS-GKTLAHRSSA-N
MW466.67 g/mol
LogP4.84
Rot. Bonds15

About 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol

2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol (PubChem CID 135587662) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol
PubChem CID135587662
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Name2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(/C=N/CCCNCCNCCC/N=C/c2cc(C(C)C)ccc2O)c1
InChIInChI=1S/C28H42N4O2/c1-21(2)23-7-9-27(33)25(17-23)19-31-13-5-11-29-15-16-30-12-6-14-32-20-26-18-24(22(3)4)8-10-28(26)34/h7-10,17-22,29-30,33-34H,5-6,11-16H2,1-4H3/b31-19+,32-20+
InChIKeyWJUKIFNKSMOXAS-GKTLAHRSSA-N
XLogP4.84
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol
CID 136801162
2-[(E)-methoxyiminomethyl]-4-propan-2-ylphenol
CID 137302638
2-[4-[(2-hydroxy-5-methylphenyl)methylideneamino]butyliminomethyl]-4-methylphenol
CID 136759942
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
2-[[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-propan-2-ylphenol
CID 137071368
2-[2-[2-(3-trimethoxysilylpropylamino)ethylamino]ethyliminomethyl]phenol
CID 136753245
2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
CID 137122372
2-[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-methyl-4-propan-2-ylphenol
CID 137037419
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol?
The IUPAC name of 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol (CID 135587662) is 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol.
What is the SMILES notation for 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol?
The canonical SMILES for 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol is CC(C)c1ccc(O)c(/C=N/CCCNCCNCCC/N=C/c2cc(C(C)C)ccc2O)c1.
What is the InChIKey of 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol?
The InChIKey is WJUKIFNKSMOXAS-GKTLAHRSSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-21(2)23-7-9-27(33)25(17-23)19-31-13-5-11-29-15-16-30-12-6-14-32-20-26-18-24(22(3)4)8-10-28(26)34/h7-10,17-22,29-30,33-34H,5-6,11-16H2,1-4H3/b31-19+,32-20+.
What are the key properties of 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol?
2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol has a molecular weight of 466.67 g/mol, XLogP of 4.84, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol is sourced from PubChem (CID 135587662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).