(2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one

C18H23NO — CID 10015922

IUPAC(2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCCC1CN1CCCC1
InChIInChI=1S/C18H23NO/c20-18-16(13-15-7-2-1-3-8-15)9-6-10-17(18)14-19-11-4-5-12-19/h1-3,7-8,13,17H,4-6,9-12,14H2/b16-13+
InChIKeyJCICGBWYNRJVGE-DTQAZKPQSA-N
MW269.39 g/mol
LogP3.54
Rot. Bonds3

About (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one

(2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one (PubChem CID 10015922) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one
PubChem CID10015922
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCCC1CN1CCCC1
InChIInChI=1S/C18H23NO/c20-18-16(13-15-7-2-1-3-8-15)9-6-10-17(18)14-19-11-4-5-12-19/h1-3,7-8,13,17H,4-6,9-12,14H2/b16-13+
InChIKeyJCICGBWYNRJVGE-DTQAZKPQSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one?
The IUPAC name of (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one (CID 10015922) is (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one?
The canonical SMILES for (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one is O=C1/C(=C/c2ccccc2)CCCC1CN1CCCC1.
What is the InChIKey of (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one?
The InChIKey is JCICGBWYNRJVGE-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H23NO/c20-18-16(13-15-7-2-1-3-8-15)9-6-10-17(18)14-19-11-4-5-12-19/h1-3,7-8,13,17H,4-6,9-12,14H2/b16-13+.
What are the key properties of (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one?
(2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one has a molecular weight of 269.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 10015922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).