2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile

C34H45N3O4 — CID 88580456

IUPAC2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile
SMILESCCc1ccc(C(C)(C)c2oc3cc(C#N)ccc3c2C(OO)C(C)(C)C)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C34H45N3O4/c1-7-24-9-10-25(21-28(24)37-14-12-26(13-15-37)36-16-18-39-19-17-36)34(5,6)32-30(31(41-38)33(2,3)4)27-11-8-23(22-35)20-29(27)40-32/h8-11,20-21,26,31,38H,7,12-19H2,1-6H3
InChIKeyQPTRBPRBUYXOIF-UHFFFAOYSA-N
MW559.75 g/mol
LogP7.07
Rot. Bonds7

About 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile

2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile (PubChem CID 88580456) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile
PubChem CID88580456
Molecular FormulaC34H45N3O4
Molecular Weight559.75 g/mol
Exact Mass559.34
IUPAC Name2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile
SMILESCCc1ccc(C(C)(C)c2oc3cc(C#N)ccc3c2C(OO)C(C)(C)C)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C34H45N3O4/c1-7-24-9-10-25(21-28(24)37-14-12-26(13-15-37)36-16-18-39-19-17-36)34(5,6)32-30(31(41-38)33(2,3)4)27-11-8-23(22-35)20-29(27)40-32/h8-11,20-21,26,31,38H,7,12-19H2,1-6H3
InChIKeyQPTRBPRBUYXOIF-UHFFFAOYSA-N
XLogP7.07
TPSA82.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile?
The IUPAC name of 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile (CID 88580456) is 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile.
What is the SMILES notation for 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile?
The canonical SMILES for 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile is CCc1ccc(C(C)(C)c2oc3cc(C#N)ccc3c2C(OO)C(C)(C)C)cc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile?
The InChIKey is QPTRBPRBUYXOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-7-24-9-10-25(21-28(24)37-14-12-26(13-15-37)36-16-18-39-19-17-36)34(5,6)32-30(31(41-38)33(2,3)4)27-11-8-23(22-35)20-29(27)40-32/h8-11,20-21,26,31,38H,7,12-19H2,1-6H3.
What are the key properties of 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile?
2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile has a molecular weight of 559.75 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-3-(1-hydroperoxy-2,2-dimethylpropyl)-1-benzofuran-6-carbonitrile is sourced from PubChem (CID 88580456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).