N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide

C28H37FN2O2 — CID 155728416

IUPACN-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide
SMILESCC/C=C/N/C(=N\C(CCC(C)CC)C(C)=O)c1cc(-c2ccc(F)cc2)cc(OC)c1C
InChIInChI=1S/C28H37FN2O2/c1-7-9-16-30-28(31-26(21(5)32)15-10-19(3)8-2)25-17-23(18-27(33-6)20(25)4)22-11-13-24(29)14-12-22/h9,11-14,16-19,26H,7-8,10,15H2,1-6H3,(H,30,31)/b16-9+
InChIKeyMDGMRABUUAJBCC-CXUHLZMHSA-N
MW452.61 g/mol
LogP6.85
Rot. Bonds11

About N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide

N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide (PubChem CID 155728416) has the molecular formula C28H37FN2O2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide
PubChem CID155728416
Molecular FormulaC28H37FN2O2
Molecular Weight452.61 g/mol
Exact Mass452.28
IUPAC NameN-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide
SMILESCC/C=C/N/C(=N\C(CCC(C)CC)C(C)=O)c1cc(-c2ccc(F)cc2)cc(OC)c1C
InChIInChI=1S/C28H37FN2O2/c1-7-9-16-30-28(31-26(21(5)32)15-10-19(3)8-2)25-17-23(18-27(33-6)20(25)4)22-11-13-24(29)14-12-22/h9,11-14,16-19,26H,7-8,10,15H2,1-6H3,(H,30,31)/b16-9+
InChIKeyMDGMRABUUAJBCC-CXUHLZMHSA-N
XLogP6.85
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 56.85
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide?
The IUPAC name of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide (CID 155728416) is N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide.
What is the SMILES notation for N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide?
The canonical SMILES for N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide is CC/C=C/N/C(=N\C(CCC(C)CC)C(C)=O)c1cc(-c2ccc(F)cc2)cc(OC)c1C.
What is the InChIKey of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide?
The InChIKey is MDGMRABUUAJBCC-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H37FN2O2/c1-7-9-16-30-28(31-26(21(5)32)15-10-19(3)8-2)25-17-23(18-27(33-6)20(25)4)22-11-13-24(29)14-12-22/h9,11-14,16-19,26H,7-8,10,15H2,1-6H3,(H,30,31)/b16-9+.
What are the key properties of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide?
N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide has a molecular weight of 452.61 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 155728416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).