4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one

C20H23NO2 — CID 134848392

IUPAC4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one
SMILESCO/N=C(\C)c1ccccc1CC(C)C(=O)Cc1ccccc1
InChIInChI=1S/C20H23NO2/c1-15(20(22)14-17-9-5-4-6-10-17)13-18-11-7-8-12-19(18)16(2)21-23-3/h4-12,15H,13-14H2,1-3H3/b21-16+
InChIKeyXGXPZRCGZKEKOD-LTGZKZEYSA-N
MW309.41 g/mol
LogP4.05
Rot. Bonds7

About 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one

4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one (PubChem CID 134848392) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one
PubChem CID134848392
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one
SMILESCO/N=C(\C)c1ccccc1CC(C)C(=O)Cc1ccccc1
InChIInChI=1S/C20H23NO2/c1-15(20(22)14-17-9-5-4-6-10-17)13-18-11-7-8-12-19(18)16(2)21-23-3/h4-12,15H,13-14H2,1-3H3/b21-16+
InChIKeyXGXPZRCGZKEKOD-LTGZKZEYSA-N
XLogP4.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one?
The IUPAC name of 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one (CID 134848392) is 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one.
What is the SMILES notation for 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one?
The canonical SMILES for 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one is CO/N=C(\C)c1ccccc1CC(C)C(=O)Cc1ccccc1.
What is the InChIKey of 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one?
The InChIKey is XGXPZRCGZKEKOD-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15(20(22)14-17-9-5-4-6-10-17)13-18-11-7-8-12-19(18)16(2)21-23-3/h4-12,15H,13-14H2,1-3H3/b21-16+.
What are the key properties of 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one?
4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one has a molecular weight of 309.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one is sourced from PubChem (CID 134848392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).