(3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one

C14H18N2O — CID 101022004

IUPAC(3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one
SMILESCN1CCCC/C(=C(/N)c2ccccc2)C1=O
InChIInChI=1S/C14H18N2O/c1-16-10-6-5-9-12(14(16)17)13(15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10,15H2,1H3/b13-12-
InChIKeyCUXDFPYJYFCNJJ-SEYXRHQNSA-N
MW230.31 g/mol
LogP2.00
Rot. Bonds1

About (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one

(3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one (PubChem CID 101022004) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one.

Molecular Properties

Compound Name(3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one
PubChem CID101022004
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one
SMILESCN1CCCC/C(=C(/N)c2ccccc2)C1=O
InChIInChI=1S/C14H18N2O/c1-16-10-6-5-9-12(14(16)17)13(15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10,15H2,1H3/b13-12-
InChIKeyCUXDFPYJYFCNJJ-SEYXRHQNSA-N
XLogP2.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.00
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)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one?
The IUPAC name of (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one (CID 101022004) is (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one.
What is the SMILES notation for (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one?
The canonical SMILES for (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one is CN1CCCC/C(=C(/N)c2ccccc2)C1=O.
What is the InChIKey of (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one?
The InChIKey is CUXDFPYJYFCNJJ-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16-10-6-5-9-12(14(16)17)13(15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10,15H2,1H3/b13-12-.
What are the key properties of (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one?
(3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one has a molecular weight of 230.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[amino(phenyl)methylidene]-1-methylazepan-2-one is sourced from PubChem (CID 101022004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).