2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine

C19H20N4O — CID 134142007

IUPAC2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=N/N=C(N)N)cc2)c(C)c1
InChIInChI=1S/C19H20N4O/c1-13-3-9-17(14(2)11-13)18(24)10-8-15-4-6-16(7-5-15)12-22-23-19(20)21/h3-12H,1-2H3,(H4,20,21,23)/b10-8+,22-12+
InChIKeyGNTWRSOYSSKQNV-NJLYGQMHSA-N
MW320.40 g/mol
LogP2.81
Rot. Bonds5

About 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine

2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine (PubChem CID 134142007) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
PubChem CID134142007
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=N/N=C(N)N)cc2)c(C)c1
InChIInChI=1S/C19H20N4O/c1-13-3-9-17(14(2)11-13)18(24)10-8-15-4-6-16(7-5-15)12-22-23-19(20)21/h3-12H,1-2H3,(H4,20,21,23)/b10-8+,22-12+
InChIKeyGNTWRSOYSSKQNV-NJLYGQMHSA-N
XLogP2.81
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine (CID 134142007) is 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine is Cc1ccc(C(=O)/C=C/c2ccc(/C=N/N=C(N)N)cc2)c(C)c1.
What is the InChIKey of 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
The InChIKey is GNTWRSOYSSKQNV-NJLYGQMHSA-N. The full InChI is InChI=1S/C19H20N4O/c1-13-3-9-17(14(2)11-13)18(24)10-8-15-4-6-16(7-5-15)12-22-23-19(20)21/h3-12H,1-2H3,(H4,20,21,23)/b10-8+,22-12+.
What are the key properties of 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine has a molecular weight of 320.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 134142007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).