N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine

C24H35FN4 — CID 143344773

IUPACN'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine
SMILESC=C(C)/C(C)=C/C(=N\C(C)=N\CC)C(=C)NCC1=CC(C)=C(F)C=CC1.C=NC
InChIInChI=1S/C22H30FN3.C2H5N/c1-8-24-19(7)26-22(13-16(4)15(2)3)18(6)25-14-20-10-9-11-21(23)17(5)12-20;1-3-2/h9,11-13,25H,2,6,8,10,14H2,1,3-5,7H3;1H2,2H3/b16-13+,24-19+,26-22+;
InChIKeyHCOMJDQFQQDBLT-OLAWIUNZSA-N
MW398.57 g/mol
LogP5.94
Rot. Bonds7

About N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine

N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine (PubChem CID 143344773) has the molecular formula C24H35FN4 and a molecular weight of 398.57 g/mol. Its IUPAC name is N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine.

Molecular Properties

Compound NameN'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine
PubChem CID143344773
Molecular FormulaC24H35FN4
Molecular Weight398.57 g/mol
Exact Mass398.28
IUPAC NameN'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine
SMILESC=C(C)/C(C)=C/C(=N\C(C)=N\CC)C(=C)NCC1=CC(C)=C(F)C=CC1.C=NC
InChIInChI=1S/C22H30FN3.C2H5N/c1-8-24-19(7)26-22(13-16(4)15(2)3)18(6)25-14-20-10-9-11-21(23)17(5)12-20;1-3-2/h9,11-13,25H,2,6,8,10,14H2,1,3-5,7H3;1H2,2H3/b16-13+,24-19+,26-22+;
InChIKeyHCOMJDQFQQDBLT-OLAWIUNZSA-N
XLogP5.94
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine?
The IUPAC name of N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine (CID 143344773) is N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine.
What is the SMILES notation for N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine?
The canonical SMILES for N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine is C=C(C)/C(C)=C/C(=N\C(C)=N\CC)C(=C)NCC1=CC(C)=C(F)C=CC1.C=NC.
What is the InChIKey of N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine?
The InChIKey is HCOMJDQFQQDBLT-OLAWIUNZSA-N. The full InChI is InChI=1S/C22H30FN3.C2H5N/c1-8-24-19(7)26-22(13-16(4)15(2)3)18(6)25-14-20-10-9-11-21(23)17(5)12-20;1-3-2/h9,11-13,25H,2,6,8,10,14H2,1,3-5,7H3;1H2,2H3/b16-13+,24-19+,26-22+;.
What are the key properties of N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine?
N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine has a molecular weight of 398.57 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine is sourced from PubChem (CID 143344773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).