1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one

C20H22Cl2N6O — CID 21419482

IUPAC1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.N/C(=N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H13Cl2N5.C5H9NO/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;1-6-4-2-3-5(6)7/h1-10H,(H3,18,21,22);2-4H2,1H3/b19-9+,20-10+;
InChIKeyNZOYVZKEEHXZFX-HCURTGQUSA-N
MW433.34 g/mol
LogP3.50
Rot. Bonds4

About 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one

1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one (PubChem CID 21419482) has the molecular formula C20H22Cl2N6O and a molecular weight of 433.34 g/mol. Its IUPAC name is 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one
PubChem CID21419482
Molecular FormulaC20H22Cl2N6O
Molecular Weight433.34 g/mol
Exact Mass432.12
IUPAC Name1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.N/C(=N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H13Cl2N5.C5H9NO/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;1-6-4-2-3-5(6)7/h1-10H,(H3,18,21,22);2-4H2,1H3/b19-9+,20-10+;
InChIKeyNZOYVZKEEHXZFX-HCURTGQUSA-N
XLogP3.50
TPSA95.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
1-[(4-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methylideneamino]guanidine
CID 123386434
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
2-[(E)-(4-chlorophenyl)methylideneamino]-1-hydroxyguanidine
CID 173023950
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one?
The IUPAC name of 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one (CID 21419482) is 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one.
What is the SMILES notation for 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one?
The canonical SMILES for 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one is CN1CCCC1=O.N/C(=N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one?
The InChIKey is NZOYVZKEEHXZFX-HCURTGQUSA-N. The full InChI is InChI=1S/C15H13Cl2N5.C5H9NO/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;1-6-4-2-3-5(6)7/h1-10H,(H3,18,21,22);2-4H2,1H3/b19-9+,20-10+;.
What are the key properties of 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one?
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one has a molecular weight of 433.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;1-methylpyrrolidin-2-one is sourced from PubChem (CID 21419482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).