2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide

C15H21N3O — CID 58307633

IUPAC2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide
SMILES[H]/N=C(\N)C/N=C/c1cc(CC(C)C)cc(C(C)=O)c1
InChIInChI=1S/C15H21N3O/c1-10(2)4-12-5-13(8-18-9-15(16)17)7-14(6-12)11(3)19/h5-8,10H,4,9H2,1-3H3,(H3,16,17)/b18-8+
InChIKeyIKBRUVOXTKDKAM-QGMBQPNBSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds6

About 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide

2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide (PubChem CID 58307633) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide.

Molecular Properties

Compound Name2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide
PubChem CID58307633
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide
SMILES[H]/N=C(\N)C/N=C/c1cc(CC(C)C)cc(C(C)=O)c1
InChIInChI=1S/C15H21N3O/c1-10(2)4-12-5-13(8-18-9-15(16)17)7-14(6-12)11(3)19/h5-8,10H,4,9H2,1-3H3,(H3,16,17)/b18-8+
InChIKeyIKBRUVOXTKDKAM-QGMBQPNBSA-N
XLogP2.44
TPSA79.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide?
The IUPAC name of 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide (CID 58307633) is 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide.
What is the SMILES notation for 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide?
The canonical SMILES for 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide is [H]/N=C(\N)C/N=C/c1cc(CC(C)C)cc(C(C)=O)c1.
What is the InChIKey of 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide?
The InChIKey is IKBRUVOXTKDKAM-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)4-12-5-13(8-18-9-15(16)17)7-14(6-12)11(3)19/h5-8,10H,4,9H2,1-3H3,(H3,16,17)/b18-8+.
What are the key properties of 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide?
2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide has a molecular weight of 259.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide is sourced from PubChem (CID 58307633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).