2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide

C22H23ClFN3 — CID 142127018

IUPAC2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide
SMILESC=C(N/C(=N/Cc1ccccc1Cl)C1=C(N)CCC1)c1cc(F)ccc1C
InChIInChI=1S/C22H23ClFN3/c1-14-10-11-17(24)12-19(14)15(2)27-22(18-7-5-9-21(18)25)26-13-16-6-3-4-8-20(16)23/h3-4,6,8,10-12H,2,5,7,9,13,25H2,1H3,(H,26,27)
InChIKeyUIYPQWLSVREXEM-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.34
Rot. Bonds5

About 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide

2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide (PubChem CID 142127018) has the molecular formula C22H23ClFN3 and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide.

Molecular Properties

Compound Name2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide
PubChem CID142127018
Molecular FormulaC22H23ClFN3
Molecular Weight383.90 g/mol
Exact Mass383.16
IUPAC Name2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide
SMILESC=C(N/C(=N/Cc1ccccc1Cl)C1=C(N)CCC1)c1cc(F)ccc1C
InChIInChI=1S/C22H23ClFN3/c1-14-10-11-17(24)12-19(14)15(2)27-22(18-7-5-9-21(18)25)26-13-16-6-3-4-8-20(16)23/h3-4,6,8,10-12H,2,5,7,9,13,25H2,1H3,(H,26,27)
InChIKeyUIYPQWLSVREXEM-UHFFFAOYSA-N
XLogP5.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide?
The IUPAC name of 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide (CID 142127018) is 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide.
What is the SMILES notation for 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide?
The canonical SMILES for 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide is C=C(N/C(=N/Cc1ccccc1Cl)C1=C(N)CCC1)c1cc(F)ccc1C.
What is the InChIKey of 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide?
The InChIKey is UIYPQWLSVREXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3/c1-14-10-11-17(24)12-19(14)15(2)27-22(18-7-5-9-21(18)25)26-13-16-6-3-4-8-20(16)23/h3-4,6,8,10-12H,2,5,7,9,13,25H2,1H3,(H,26,27).
What are the key properties of 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide?
2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide has a molecular weight of 383.90 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(5-fluoro-2-methylphenyl)ethenyl]cyclopentene-1-carboximidamide is sourced from PubChem (CID 142127018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).