N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide

C19H22N4O — CID 142976438

IUPACN'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(\N=C(/C)N)C(=C(/N)c1ccc(C)cc1)/N1C=COC1=C
InChIInChI=1S/C19H22N4O/c1-5-6-17(22-14(3)20)19(23-11-12-24-15(23)4)18(21)16-9-7-13(2)8-10-16/h5-12H,1,4,21H2,2-3H3,(H2,20,22)/b17-6-,19-18-
InChIKeyMTAUHORRTGFNJP-FXRBOWNYSA-N
MW322.41 g/mol
LogP3.34
Rot. Bonds5

About N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide

N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide (PubChem CID 142976438) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide
PubChem CID142976438
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC NameN'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(\N=C(/C)N)C(=C(/N)c1ccc(C)cc1)/N1C=COC1=C
InChIInChI=1S/C19H22N4O/c1-5-6-17(22-14(3)20)19(23-11-12-24-15(23)4)18(21)16-9-7-13(2)8-10-16/h5-12H,1,4,21H2,2-3H3,(H2,20,22)/b17-6-,19-18-
InChIKeyMTAUHORRTGFNJP-FXRBOWNYSA-N
XLogP3.34
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide?
The IUPAC name of N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide (CID 142976438) is N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide.
What is the SMILES notation for N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide?
The canonical SMILES for N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide is C=C/C=C(\N=C(/C)N)C(=C(/N)c1ccc(C)cc1)/N1C=COC1=C.
What is the InChIKey of N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide?
The InChIKey is MTAUHORRTGFNJP-FXRBOWNYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-5-6-17(22-14(3)20)19(23-11-12-24-15(23)4)18(21)16-9-7-13(2)8-10-16/h5-12H,1,4,21H2,2-3H3,(H2,20,22)/b17-6-,19-18-.
What are the key properties of N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide?
N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide has a molecular weight of 322.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide is sourced from PubChem (CID 142976438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).