N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide

C22H24ClFN2 — CID 91425789

IUPACN'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide
SMILESCCC(C)C(/N=C(\N)C(C)C#Cc1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C22H24ClFN2/c1-4-15(2)21(20-18(23)11-8-12-19(20)24)26-22(25)16(3)13-14-17-9-6-5-7-10-17/h5-12,15-16,21H,4H2,1-3H3,(H2,25,26)
InChIKeyIGVSZLZCHLPBNT-UHFFFAOYSA-N
MW370.90 g/mol
LogP5.61
Rot. Bonds5

About N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide

N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide (PubChem CID 91425789) has the molecular formula C22H24ClFN2 and a molecular weight of 370.90 g/mol. Its IUPAC name is N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide.

Molecular Properties

Compound NameN'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide
PubChem CID91425789
Molecular FormulaC22H24ClFN2
Molecular Weight370.90 g/mol
Exact Mass370.16
IUPAC NameN'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide
SMILESCCC(C)C(/N=C(\N)C(C)C#Cc1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C22H24ClFN2/c1-4-15(2)21(20-18(23)11-8-12-19(20)24)26-22(25)16(3)13-14-17-9-6-5-7-10-17/h5-12,15-16,21H,4H2,1-3H3,(H2,25,26)
InChIKeyIGVSZLZCHLPBNT-UHFFFAOYSA-N
XLogP5.61
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.90
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide?
The IUPAC name of N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide (CID 91425789) is N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide.
What is the SMILES notation for N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide?
The canonical SMILES for N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide is CCC(C)C(/N=C(\N)C(C)C#Cc1ccccc1)c1c(F)cccc1Cl.
What is the InChIKey of N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide?
The InChIKey is IGVSZLZCHLPBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2/c1-4-15(2)21(20-18(23)11-8-12-19(20)24)26-22(25)16(3)13-14-17-9-6-5-7-10-17/h5-12,15-16,21H,4H2,1-3H3,(H2,25,26).
What are the key properties of N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide?
N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide has a molecular weight of 370.90 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide is sourced from PubChem (CID 91425789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).