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

C22H23Cl2N3 — CID 91298105

IUPACN'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide
SMILESN/C(=N\C(=C1CC1)C(N)c1ccccc1Cl)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H23Cl2N3/c23-16-10-8-15(9-11-16)22(12-3-13-22)21(26)27-20(14-6-7-14)19(25)17-4-1-2-5-18(17)24/h1-2,4-5,8-11,19H,3,6-7,12-13,25H2,(H2,26,27)
InChIKeyPMGDXTIDFMLVLW-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.52
Rot. Bonds5

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

N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide (PubChem CID 91298105) has the molecular formula C22H23Cl2N3 and a molecular weight of 400.35 g/mol. Its IUPAC name is N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide
PubChem CID91298105
Molecular FormulaC22H23Cl2N3
Molecular Weight400.35 g/mol
Exact Mass399.13
IUPAC NameN'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide
SMILESN/C(=N\C(=C1CC1)C(N)c1ccccc1Cl)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H23Cl2N3/c23-16-10-8-15(9-11-16)22(12-3-13-22)21(26)27-20(14-6-7-14)19(25)17-4-1-2-5-18(17)24/h1-2,4-5,8-11,19H,3,6-7,12-13,25H2,(H2,26,27)
InChIKeyPMGDXTIDFMLVLW-UHFFFAOYSA-N
XLogP5.52
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.52
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)cyclobutane-1-carboximidamide?
The IUPAC name of N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide (CID 91298105) is N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide.
What is the SMILES notation for N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide?
The canonical SMILES for N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide is N/C(=N\C(=C1CC1)C(N)c1ccccc1Cl)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide?
The InChIKey is PMGDXTIDFMLVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3/c23-16-10-8-15(9-11-16)22(12-3-13-22)21(26)27-20(14-6-7-14)19(25)17-4-1-2-5-18(17)24/h1-2,4-5,8-11,19H,3,6-7,12-13,25H2,(H2,26,27).
What are the key properties of N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide?
N'-[2-amino-2-(2-chlorophenyl)-1-cyclopropylideneethyl]-1-(4-chlorophenyl)cyclobutane-1-carboximidamide has a molecular weight of 400.35 g/mol, XLogP of 5.52, 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)cyclobutane-1-carboximidamide is sourced from PubChem (CID 91298105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).