N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide

C22H22Cl2FN3 — CID 90925504

IUPACN'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide
SMILESN/C(=N\C(=C1CC1)C(N)c1ccccc1Cl)C1(c2ccc(Cl)cc2)CC(F)C1
InChIInChI=1S/C22H22Cl2FN3/c23-15-9-7-14(8-10-15)22(11-16(25)12-22)21(27)28-20(13-5-6-13)19(26)17-3-1-2-4-18(17)24/h1-4,7-10,16,19H,5-6,11-12,26H2,(H2,27,28)
InChIKeyVDYRTRWPBOAWDM-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.47
Rot. Bonds5

About N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide

N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide (PubChem CID 90925504) has the molecular formula C22H22Cl2FN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide
PubChem CID90925504
Molecular FormulaC22H22Cl2FN3
Molecular Weight418.34 g/mol
Exact Mass417.12
IUPAC NameN'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide
SMILESN/C(=N\C(=C1CC1)C(N)c1ccccc1Cl)C1(c2ccc(Cl)cc2)CC(F)C1
InChIInChI=1S/C22H22Cl2FN3/c23-15-9-7-14(8-10-15)22(11-16(25)12-22)21(27)28-20(13-5-6-13)19(26)17-3-1-2-4-18(17)24/h1-4,7-10,16,19H,5-6,11-12,26H2,(H2,27,28)
InChIKeyVDYRTRWPBOAWDM-UHFFFAOYSA-N
XLogP5.47
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.47
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 N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide?
The IUPAC name of N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide (CID 90925504) is N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide.
What is the SMILES notation for N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide?
The canonical SMILES for N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide is N/C(=N\C(=C1CC1)C(N)c1ccccc1Cl)C1(c2ccc(Cl)cc2)CC(F)C1.
What is the InChIKey of N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide?
The InChIKey is VDYRTRWPBOAWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3/c23-15-9-7-14(8-10-15)22(11-16(25)12-22)21(27)28-20(13-5-6-13)19(26)17-3-1-2-4-18(17)24/h1-4,7-10,16,19H,5-6,11-12,26H2,(H2,27,28).
What are the key properties of N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide?
N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide has a molecular weight of 418.34 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide is sourced from PubChem (CID 90925504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).