2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide

C24H27ClFN3 — CID 142127239

IUPAC2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide
SMILESC=C(N/C(=N\Cc1ccccc1Cl)C1=C(N)CCCCC1)c1cccc(F)c1C
InChIInChI=1S/C24H27ClFN3/c1-16-19(11-8-13-22(16)26)17(2)29-24(20-10-4-3-5-14-23(20)27)28-15-18-9-6-7-12-21(18)25/h6-9,11-13H,2-5,10,14-15,27H2,1H3,(H,28,29)
InChIKeyCOYYLVHZBCCVCY-UHFFFAOYSA-N
MW411.95 g/mol
LogP6.12
Rot. Bonds5

About 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide

2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide (PubChem CID 142127239) has the molecular formula C24H27ClFN3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide.

Molecular Properties

Compound Name2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide
PubChem CID142127239
Molecular FormulaC24H27ClFN3
Molecular Weight411.95 g/mol
Exact Mass411.19
IUPAC Name2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide
SMILESC=C(N/C(=N\Cc1ccccc1Cl)C1=C(N)CCCCC1)c1cccc(F)c1C
InChIInChI=1S/C24H27ClFN3/c1-16-19(11-8-13-22(16)26)17(2)29-24(20-10-4-3-5-14-23(20)27)28-15-18-9-6-7-12-21(18)25/h6-9,11-13H,2-5,10,14-15,27H2,1H3,(H,28,29)
InChIKeyCOYYLVHZBCCVCY-UHFFFAOYSA-N
XLogP6.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 56.12
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-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide?
The IUPAC name of 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide (CID 142127239) is 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide.
What is the SMILES notation for 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide?
The canonical SMILES for 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide is C=C(N/C(=N\Cc1ccccc1Cl)C1=C(N)CCCCC1)c1cccc(F)c1C.
What is the InChIKey of 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide?
The InChIKey is COYYLVHZBCCVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3/c1-16-19(11-8-13-22(16)26)17(2)29-24(20-10-4-3-5-14-23(20)27)28-15-18-9-6-7-12-21(18)25/h6-9,11-13H,2-5,10,14-15,27H2,1H3,(H,28,29).
What are the key properties of 2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide?
2-amino-N'-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide has a molecular weight of 411.95 g/mol, XLogP of 6.12, 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-(3-fluoro-2-methylphenyl)ethenyl]cycloheptene-1-carboximidamide is sourced from PubChem (CID 142127239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).