(2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one

C22H24N2O — CID 46887733

IUPAC(2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one
SMILESNc1cccc(/C=C2\CCCCC/C(=C\c3cccc(N)c3)C2=O)c1
InChIInChI=1S/C22H24N2O/c23-20-10-4-6-16(14-20)12-18-8-2-1-3-9-19(22(18)25)13-17-7-5-11-21(24)15-17/h4-7,10-15H,1-3,8-9,23-24H2/b18-12+,19-13+
InChIKeyDHZCXSYHTQFCNN-KLCVKJMQSA-N
MW332.45 g/mol
LogP4.85
Rot. Bonds2

About (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one

(2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one (PubChem CID 46887733) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one.

Molecular Properties

Compound Name(2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one
PubChem CID46887733
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one
SMILESNc1cccc(/C=C2\CCCCC/C(=C\c3cccc(N)c3)C2=O)c1
InChIInChI=1S/C22H24N2O/c23-20-10-4-6-16(14-20)12-18-8-2-1-3-9-19(22(18)25)13-17-7-5-11-21(24)15-17/h4-7,10-15H,1-3,8-9,23-24H2/b18-12+,19-13+
InChIKeyDHZCXSYHTQFCNN-KLCVKJMQSA-N
XLogP4.85
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.85
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one?
The IUPAC name of (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one (CID 46887733) is (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one.
What is the SMILES notation for (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one?
The canonical SMILES for (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one is Nc1cccc(/C=C2\CCCCC/C(=C\c3cccc(N)c3)C2=O)c1.
What is the InChIKey of (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one?
The InChIKey is DHZCXSYHTQFCNN-KLCVKJMQSA-N. The full InChI is InChI=1S/C22H24N2O/c23-20-10-4-6-16(14-20)12-18-8-2-1-3-9-19(22(18)25)13-17-7-5-11-21(24)15-17/h4-7,10-15H,1-3,8-9,23-24H2/b18-12+,19-13+.
What are the key properties of (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one?
(2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8E)-2,8-bis[(3-aminophenyl)methylidene]cyclooctan-1-one is sourced from PubChem (CID 46887733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).