2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride

C22H33ClN2O — CID 22693820

IUPAC2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride
SMILESCC(C)(C)c1cc(-c2cnc3n2CCCCC3)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C22H32N2O.ClH/c1-21(2,3)16-12-15(13-17(20(16)25)22(4,5)6)18-14-23-19-10-8-7-9-11-24(18)19;/h12-14,25H,7-11H2,1-6H3;1H
InChIKeyIVKNTMIRXPDKMG-UHFFFAOYSA-N
MW376.97 g/mol
LogP6.00
Rot. Bonds1

About 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride

2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride (PubChem CID 22693820) has the molecular formula C22H33ClN2O and a molecular weight of 376.97 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride
PubChem CID22693820
Molecular FormulaC22H33ClN2O
Molecular Weight376.97 g/mol
Exact Mass376.23
IUPAC Name2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride
SMILESCC(C)(C)c1cc(-c2cnc3n2CCCCC3)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C22H32N2O.ClH/c1-21(2,3)16-12-15(13-17(20(16)25)22(4,5)6)18-14-23-19-10-8-7-9-11-24(18)19;/h12-14,25H,7-11H2,1-6H3;1H
InChIKeyIVKNTMIRXPDKMG-UHFFFAOYSA-N
XLogP6.00
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride (CID 22693820) is 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride is CC(C)(C)c1cc(-c2cnc3n2CCCCC3)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride?
The InChIKey is IVKNTMIRXPDKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O.ClH/c1-21(2,3)16-12-15(13-17(20(16)25)22(4,5)6)18-14-23-19-10-8-7-9-11-24(18)19;/h12-14,25H,7-11H2,1-6H3;1H.
What are the key properties of 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride?
2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride has a molecular weight of 376.97 g/mol, XLogP of 6.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol;hydrochloride is sourced from PubChem (CID 22693820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).