1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone

C31H28N2O — CID 126518782

IUPAC1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone
SMILESC=C(NCc1ccccc1)c1c(/N=C(\C)c2cccc(C(C)=O)c2)cccc1-c1ccccc1
InChIInChI=1S/C31H28N2O/c1-22(27-16-10-17-28(20-27)24(3)34)33-30-19-11-18-29(26-14-8-5-9-15-26)31(30)23(2)32-21-25-12-6-4-7-13-25/h4-20,32H,2,21H2,1,3H3/b33-22+
InChIKeyPMKMEZJUPVUHJN-STKMKYKTSA-N
MW444.58 g/mol
LogP7.46
Rot. Bonds8

About 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone

1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone (PubChem CID 126518782) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone
PubChem CID126518782
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Name1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone
SMILESC=C(NCc1ccccc1)c1c(/N=C(\C)c2cccc(C(C)=O)c2)cccc1-c1ccccc1
InChIInChI=1S/C31H28N2O/c1-22(27-16-10-17-28(20-27)24(3)34)33-30-19-11-18-29(26-14-8-5-9-15-26)31(30)23(2)32-21-25-12-6-4-7-13-25/h4-20,32H,2,21H2,1,3H3/b33-22+
InChIKeyPMKMEZJUPVUHJN-STKMKYKTSA-N
XLogP7.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone?
The IUPAC name of 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone (CID 126518782) is 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone is C=C(NCc1ccccc1)c1c(/N=C(\C)c2cccc(C(C)=O)c2)cccc1-c1ccccc1.
What is the InChIKey of 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone?
The InChIKey is PMKMEZJUPVUHJN-STKMKYKTSA-N. The full InChI is InChI=1S/C31H28N2O/c1-22(27-16-10-17-28(20-27)24(3)34)33-30-19-11-18-29(26-14-8-5-9-15-26)31(30)23(2)32-21-25-12-6-4-7-13-25/h4-20,32H,2,21H2,1,3H3/b33-22+.
What are the key properties of 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone?
1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[N-[2-[1-(benzylamino)ethenyl]-3-phenylphenyl]-C-methylcarbonimidoyl]phenyl]ethanone is sourced from PubChem (CID 126518782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).