3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one

C20H18N2O3 — CID 170908398

IUPAC3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESC/C(=N\c1ccc(-c2ccc(N)cc2)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C20H18N2O3/c1-12-11-18(23)19(20(24)25-12)13(2)22-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-11,23H,21H2,1-2H3/b22-13+
InChIKeyWKQPDINANLCHFU-LPYMAVHISA-N
MW334.38 g/mol
LogP4.04
Rot. Bonds3

About 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one

3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 170908398) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID170908398
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESC/C(=N\c1ccc(-c2ccc(N)cc2)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C20H18N2O3/c1-12-11-18(23)19(20(24)25-12)13(2)22-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-11,23H,21H2,1-2H3/b22-13+
InChIKeyWKQPDINANLCHFU-LPYMAVHISA-N
XLogP4.04
TPSA88.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (CID 170908398) is 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is C/C(=N\c1ccc(-c2ccc(N)cc2)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is WKQPDINANLCHFU-LPYMAVHISA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-11-18(23)19(20(24)25-12)13(2)22-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-11,23H,21H2,1-2H3/b22-13+.
What are the key properties of 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 334.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 170908398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).