N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide

C21H29Cl2FN4 — CID 134341462

IUPACN'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide
SMILESC=C(N/C=N/C(C)c1ccc(Cl)cc1Cl)N1CCC(N2CCCCC2)C(F)C1
InChIInChI=1S/C21H29Cl2FN4/c1-15(18-7-6-17(22)12-19(18)23)25-14-26-16(2)28-11-8-21(20(24)13-28)27-9-4-3-5-10-27/h6-7,12,14-15,20-21H,2-5,8-11,13H2,1H3,(H,25,26)
InChIKeyLHAQSUJKPJRQMU-UHFFFAOYSA-N
MW427.40 g/mol
LogP5.04
Rot. Bonds6

About N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide

N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide (PubChem CID 134341462) has the molecular formula C21H29Cl2FN4 and a molecular weight of 427.40 g/mol. Its IUPAC name is N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide.

Molecular Properties

Compound NameN'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide
PubChem CID134341462
Molecular FormulaC21H29Cl2FN4
Molecular Weight427.40 g/mol
Exact Mass426.18
IUPAC NameN'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide
SMILESC=C(N/C=N/C(C)c1ccc(Cl)cc1Cl)N1CCC(N2CCCCC2)C(F)C1
InChIInChI=1S/C21H29Cl2FN4/c1-15(18-7-6-17(22)12-19(18)23)25-14-26-16(2)28-11-8-21(20(24)13-28)27-9-4-3-5-10-27/h6-7,12,14-15,20-21H,2-5,8-11,13H2,1H3,(H,25,26)
InChIKeyLHAQSUJKPJRQMU-UHFFFAOYSA-N
XLogP5.04
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 55.04
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'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide?
The IUPAC name of N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide (CID 134341462) is N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide.
What is the SMILES notation for N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide?
The canonical SMILES for N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide is C=C(N/C=N/C(C)c1ccc(Cl)cc1Cl)N1CCC(N2CCCCC2)C(F)C1.
What is the InChIKey of N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide?
The InChIKey is LHAQSUJKPJRQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2FN4/c1-15(18-7-6-17(22)12-19(18)23)25-14-26-16(2)28-11-8-21(20(24)13-28)27-9-4-3-5-10-27/h6-7,12,14-15,20-21H,2-5,8-11,13H2,1H3,(H,25,26).
What are the key properties of N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide?
N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide has a molecular weight of 427.40 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,4-dichlorophenyl)ethyl]-N-[1-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)ethenyl]methanimidamide is sourced from PubChem (CID 134341462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).