(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one

C18H18N2O — CID 171543521

IUPAC(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one
SMILESCC(=O)/C(N)=C(C)/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-13(17(19)14(2)21)18(15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3-12H,19H2,1-2H3/b17-13-,20-18+
InChIKeyBPUPQSZHNUPYEL-KYEGRGIKSA-N
MW278.36 g/mol
LogP3.63
Rot. Bonds4

About (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one

(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one (PubChem CID 171543521) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one
PubChem CID171543521
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one
SMILESCC(=O)/C(N)=C(C)/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-13(17(19)14(2)21)18(15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3-12H,19H2,1-2H3/b17-13-,20-18+
InChIKeyBPUPQSZHNUPYEL-KYEGRGIKSA-N
XLogP3.63
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 177403611
CID 177403611
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(1-hydrazinylidene-1-phenylpropan-2-ylidene)hydrazine
CID 71413419
2-phenyl-1-[(E)-1-phenylethylideneamino]guanidine
CID 13451380
lithium 1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one?
The IUPAC name of (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one (CID 171543521) is (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one.
What is the SMILES notation for (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one?
The canonical SMILES for (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one is CC(=O)/C(N)=C(C)/C(=N\c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one?
The InChIKey is BPUPQSZHNUPYEL-KYEGRGIKSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(17(19)14(2)21)18(15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3-12H,19H2,1-2H3/b17-13-,20-18+.
What are the key properties of (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one?
(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one has a molecular weight of 278.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one is sourced from PubChem (CID 171543521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).