2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine

C22H38N2 — CID 14644663

IUPAC2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine
SMILESCC(C)(C)C1=NC(C(C)(C)C)=C(C(C)(C)C)/C1=N/C1CCCCC1
InChIInChI=1S/C22H38N2/c1-20(2,3)16-17(23-15-13-11-10-12-14-15)19(22(7,8)9)24-18(16)21(4,5)6/h15H,10-14H2,1-9H3/b23-17-
InChIKeyVWHIUXYVVDWGNO-QJOMJCCJSA-N
MW330.56 g/mol
LogP6.61
Rot. Bonds1

About 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine

2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine (PubChem CID 14644663) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine.

Molecular Properties

Compound Name2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine
PubChem CID14644663
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine
SMILESCC(C)(C)C1=NC(C(C)(C)C)=C(C(C)(C)C)/C1=N/C1CCCCC1
InChIInChI=1S/C22H38N2/c1-20(2,3)16-17(23-15-13-11-10-12-14-15)19(22(7,8)9)24-18(16)21(4,5)6/h15H,10-14H2,1-9H3/b23-17-
InChIKeyVWHIUXYVVDWGNO-QJOMJCCJSA-N
XLogP6.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-tritert-butyl-N-methylpyrrol-3-imine
CID 14644662
N,2,4,5-tetratert-butylpyrrol-3-imine
CID 14644664

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine?
The IUPAC name of 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine (CID 14644663) is 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine.
What is the SMILES notation for 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine?
The canonical SMILES for 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine is CC(C)(C)C1=NC(C(C)(C)C)=C(C(C)(C)C)/C1=N/C1CCCCC1.
What is the InChIKey of 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine?
The InChIKey is VWHIUXYVVDWGNO-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H38N2/c1-20(2,3)16-17(23-15-13-11-10-12-14-15)19(22(7,8)9)24-18(16)21(4,5)6/h15H,10-14H2,1-9H3/b23-17-.
What are the key properties of 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine?
2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine has a molecular weight of 330.56 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tritert-butyl-N-cyclohexylpyrrol-3-imine is sourced from PubChem (CID 14644663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).