(3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one

C19H25NO — CID 2828140

IUPAC(3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC(N/C=C1\C(=O)C2(C)CCC1C2(C)C)c1ccccc1
InChIInChI=1S/C19H25NO/c1-13(14-8-6-5-7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h5-9,12-13,16,20H,10-11H2,1-4H3/b15-12-
InChIKeyALKIQXJQXTWWDL-QINSGFPZSA-N
MW283.42 g/mol
LogP4.25
Rot. Bonds3

About (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one

(3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 2828140) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID2828140
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name(3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC(N/C=C1\C(=O)C2(C)CCC1C2(C)C)c1ccccc1
InChIInChI=1S/C19H25NO/c1-13(14-8-6-5-7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h5-9,12-13,16,20H,10-11H2,1-4H3/b15-12-
InChIKeyALKIQXJQXTWWDL-QINSGFPZSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
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 (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one (CID 2828140) is (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one is CC(N/C=C1\C(=O)C2(C)CCC1C2(C)C)c1ccccc1.
What is the InChIKey of (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is ALKIQXJQXTWWDL-QINSGFPZSA-N. The full InChI is InChI=1S/C19H25NO/c1-13(14-8-6-5-7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h5-9,12-13,16,20H,10-11H2,1-4H3/b15-12-.
What are the key properties of (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
(3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 283.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,7,7-trimethyl-3-[(1-phenylethylamino)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2828140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).