2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one

C16H18N2O — CID 75950629

IUPAC2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one
SMILESO=C1C(=Cc2ccccc2)CCCC1=C1NCCN1
InChIInChI=1S/C16H18N2O/c19-15-13(11-12-5-2-1-3-6-12)7-4-8-14(15)16-17-9-10-18-16/h1-3,5-6,11,17-18H,4,7-10H2
InChIKeyYJEDAOBTIAXKCV-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.23
Rot. Bonds1

About 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one

2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one (PubChem CID 75950629) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one.

Molecular Properties

Compound Name2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one
PubChem CID75950629
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one
SMILESO=C1C(=Cc2ccccc2)CCCC1=C1NCCN1
InChIInChI=1S/C16H18N2O/c19-15-13(11-12-5-2-1-3-6-12)7-4-8-14(15)16-17-9-10-18-16/h1-3,5-6,11,17-18H,4,7-10H2
InChIKeyYJEDAOBTIAXKCV-UHFFFAOYSA-N
XLogP2.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one?
The IUPAC name of 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one (CID 75950629) is 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one.
What is the SMILES notation for 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one?
The canonical SMILES for 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one is O=C1C(=Cc2ccccc2)CCCC1=C1NCCN1.
What is the InChIKey of 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one?
The InChIKey is YJEDAOBTIAXKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c19-15-13(11-12-5-2-1-3-6-12)7-4-8-14(15)16-17-9-10-18-16/h1-3,5-6,11,17-18H,4,7-10H2.
What are the key properties of 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one?
2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one is sourced from PubChem (CID 75950629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).