N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide

C27H27N3O — CID 146266408

IUPACN-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide
SMILESC=CC(=C\C)/C(N)=N/C(=N\Cc1cccc(O)c1)c1c(C)cccc1-c1ccccc1
InChIInChI=1S/C27H27N3O/c1-4-21(5-2)26(28)30-27(29-18-20-12-10-15-23(31)17-20)25-19(3)11-9-16-24(25)22-13-7-6-8-14-22/h4-17,31H,1,18H2,2-3H3,(H2,28,29,30)/b21-5+
InChIKeySXENJOSOKCZAQT-IGCPIRJNSA-N
MW409.53 g/mol
LogP5.80
Rot. Bonds6

About N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide

N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide (PubChem CID 146266408) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide
PubChem CID146266408
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC NameN-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide
SMILESC=CC(=C\C)/C(N)=N/C(=N\Cc1cccc(O)c1)c1c(C)cccc1-c1ccccc1
InChIInChI=1S/C27H27N3O/c1-4-21(5-2)26(28)30-27(29-18-20-12-10-15-23(31)17-20)25-19(3)11-9-16-24(25)22-13-7-6-8-14-22/h4-17,31H,1,18H2,2-3H3,(H2,28,29,30)/b21-5+
InChIKeySXENJOSOKCZAQT-IGCPIRJNSA-N
XLogP5.80
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide?
The IUPAC name of N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide (CID 146266408) is N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide?
The canonical SMILES for N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide is C=CC(=C\C)/C(N)=N/C(=N\Cc1cccc(O)c1)c1c(C)cccc1-c1ccccc1.
What is the InChIKey of N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide?
The InChIKey is SXENJOSOKCZAQT-IGCPIRJNSA-N. The full InChI is InChI=1S/C27H27N3O/c1-4-21(5-2)26(28)30-27(29-18-20-12-10-15-23(31)17-20)25-19(3)11-9-16-24(25)22-13-7-6-8-14-22/h4-17,31H,1,18H2,2-3H3,(H2,28,29,30)/b21-5+.
What are the key properties of N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide?
N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide has a molecular weight of 409.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-2-ethenylbut-2-enylidene]-N'-[(3-hydroxyphenyl)methyl]-2-methyl-6-phenylbenzenecarboximidamide is sourced from PubChem (CID 146266408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).