1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide

C52H54N2O4 — CID 77217436

IUPAC1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(C(c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)C(c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)CCCCC1
InChIInChI=1S/C52H54N2O4/c53-48(55)50(34-20-7-21-35-50)49(56)54(46(44-30-16-5-17-31-44)51(57,36-40-22-8-1-9-23-40)37-41-24-10-2-11-25-41)47(45-32-18-6-19-33-45)52(58,38-42-26-12-3-13-27-42)39-43-28-14-4-15-29-43/h1-6,8-19,22-33,46-47,57-58H,7,20-21,34-39H2,(H2,53,55)
InChIKeyFMGBVCJQJQXTMW-UHFFFAOYSA-N
MW771.01 g/mol
LogP9.17
Rot. Bonds16

About 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide

1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide (PubChem CID 77217436) has the molecular formula C52H54N2O4 and a molecular weight of 771.01 g/mol. Its IUPAC name is 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide
PubChem CID77217436
Molecular FormulaC52H54N2O4
Molecular Weight771.01 g/mol
Exact Mass770.41
IUPAC Name1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(C(c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)C(c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)CCCCC1
InChIInChI=1S/C52H54N2O4/c53-48(55)50(34-20-7-21-35-50)49(56)54(46(44-30-16-5-17-31-44)51(57,36-40-22-8-1-9-23-40)37-41-24-10-2-11-25-41)47(45-32-18-6-19-33-45)52(58,38-42-26-12-3-13-27-42)39-43-28-14-4-15-29-43/h1-6,8-19,22-33,46-47,57-58H,7,20-21,34-39H2,(H2,53,55)
InChIKeyFMGBVCJQJQXTMW-UHFFFAOYSA-N
XLogP9.17
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide (CID 77217436) is 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(C(c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)C(c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)CCCCC1.
What is the InChIKey of 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide?
The InChIKey is FMGBVCJQJQXTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N2O4/c53-48(55)50(34-20-7-21-35-50)49(56)54(46(44-30-16-5-17-31-44)51(57,36-40-22-8-1-9-23-40)37-41-24-10-2-11-25-41)47(45-32-18-6-19-33-45)52(58,38-42-26-12-3-13-27-42)39-43-28-14-4-15-29-43/h1-6,8-19,22-33,46-47,57-58H,7,20-21,34-39H2,(H2,53,55).
What are the key properties of 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide?
1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide has a molecular weight of 771.01 g/mol, XLogP of 9.17, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 77217436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).