N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide

C17H25N3O — CID 91295358

IUPACN'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESC=CCONC(=C)c1cc(C)c(/N=C/N(C)CC)cc1C
InChIInChI=1S/C17H25N3O/c1-7-9-21-19-15(5)16-10-14(4)17(11-13(16)3)18-12-20(6)8-2/h7,10-12,19H,1,5,8-9H2,2-4,6H3/b18-12+
InChIKeyLFLVHJPDFQADIC-LDADJPATSA-N
MW287.41 g/mol
LogP3.59
Rot. Bonds8

About N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 91295358) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID91295358
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESC=CCONC(=C)c1cc(C)c(/N=C/N(C)CC)cc1C
InChIInChI=1S/C17H25N3O/c1-7-9-21-19-15(5)16-10-14(4)17(11-13(16)3)18-12-20(6)8-2/h7,10-12,19H,1,5,8-9H2,2-4,6H3/b18-12+
InChIKeyLFLVHJPDFQADIC-LDADJPATSA-N
XLogP3.59
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[4-[(E)-2-(2-fluorophenyl)ethenyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 57814407
N-ethyl-N'-[4-[2-(2-fluorophenyl)ethyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 57814409
N'-[2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214412
N-ethyl-N'-[4-[(Z)-2-(2-fluorophenyl)ethenyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 66790824
N-ethyl-N'-[4-[2-(2-fluorophenyl)ethenyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 66790825
N'-[4-(4-tert-butylphenyl)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 68588365
N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 87491877
N'-[2,5-dimethyl-4-[1-(2,2,2-trifluoroethoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 91078939
N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 129076904
N'-[4-[(2-fluorophenyl)methyl]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
CID 141760083
N'-[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 141760086
N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 141760109

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 91295358) is N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide is C=CCONC(=C)c1cc(C)c(/N=C/N(C)CC)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is LFLVHJPDFQADIC-LDADJPATSA-N. The full InChI is InChI=1S/C17H25N3O/c1-7-9-21-19-15(5)16-10-14(4)17(11-13(16)3)18-12-20(6)8-2/h7,10-12,19H,1,5,8-9H2,2-4,6H3/b18-12+.
What are the key properties of N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 287.41 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 91295358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).