2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride

C27H35ClN2O2 — CID 161257005

IUPAC2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride
SMILESCl.[H]/N=C1C(=C\c2ccccc2)\CCN\1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N2O2.ClH/c1-26(2,3)21-15-20(16-22(24(21)31)27(4,5)6)23(30)17-29-13-12-19(25(29)28)14-18-10-8-7-9-11-18;/h7-11,14-16,28,31H,12-13,17H2,1-6H3;1H/b19-14+,28-25+;
InChIKeyYJBPCTJHVCYXBW-UDCIKTCOSA-N
MW455.04 g/mol
LogP6.36
Rot. Bonds4

About 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride

2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride (PubChem CID 161257005) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride
PubChem CID161257005
Molecular FormulaC27H35ClN2O2
Molecular Weight455.04 g/mol
Exact Mass454.24
IUPAC Name2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride
SMILESCl.[H]/N=C1C(=C\c2ccccc2)\CCN\1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N2O2.ClH/c1-26(2,3)21-15-20(16-22(24(21)31)27(4,5)6)23(30)17-29-13-12-19(25(29)28)14-18-10-8-7-9-11-18;/h7-11,14-16,28,31H,12-13,17H2,1-6H3;1H/b19-14+,28-25+;
InChIKeyYJBPCTJHVCYXBW-UDCIKTCOSA-N
XLogP6.36
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.04
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride?
The IUPAC name of 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride (CID 161257005) is 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride is Cl.[H]/N=C1C(=C\c2ccccc2)\CCN\1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride?
The InChIKey is YJBPCTJHVCYXBW-UDCIKTCOSA-N. The full InChI is InChI=1S/C27H34N2O2.ClH/c1-26(2,3)21-15-20(16-22(24(21)31)27(4,5)6)23(30)17-29-13-12-19(25(29)28)14-18-10-8-7-9-11-18;/h7-11,14-16,28,31H,12-13,17H2,1-6H3;1H/b19-14+,28-25+;.
What are the key properties of 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride?
2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride has a molecular weight of 455.04 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 161257005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).