1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine

C21H18ClN5O — CID 118716241

IUPAC1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine
SMILESCOc1ccc(-c2cn(/N=C/c3cc4cc(C)ccc4nc3Cl)c(N)n2)cc1
InChIInChI=1S/C21H18ClN5O/c1-13-3-8-18-15(9-13)10-16(20(22)25-18)11-24-27-12-19(26-21(27)23)14-4-6-17(28-2)7-5-14/h3-12H,1-2H3,(H2,23,26)/b24-11+
InChIKeyVJYSMLMXXJOAHV-BHGWPJFGSA-N
MW391.86 g/mol
LogP4.53
Rot. Bonds4

About 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine

1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine (PubChem CID 118716241) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine.

Molecular Properties

Compound Name1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine
PubChem CID118716241
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine
SMILESCOc1ccc(-c2cn(/N=C/c3cc4cc(C)ccc4nc3Cl)c(N)n2)cc1
InChIInChI=1S/C21H18ClN5O/c1-13-3-8-18-15(9-13)10-16(20(22)25-18)11-24-27-12-19(26-21(27)23)14-4-6-17(28-2)7-5-14/h3-12H,1-2H3,(H2,23,26)/b24-11+
InChIKeyVJYSMLMXXJOAHV-BHGWPJFGSA-N
XLogP4.53
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
The IUPAC name of 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine (CID 118716241) is 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine.
What is the SMILES notation for 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
The canonical SMILES for 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine is COc1ccc(-c2cn(/N=C/c3cc4cc(C)ccc4nc3Cl)c(N)n2)cc1.
What is the InChIKey of 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
The InChIKey is VJYSMLMXXJOAHV-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-13-3-8-18-15(9-13)10-16(20(22)25-18)11-24-27-12-19(26-21(27)23)14-4-6-17(28-2)7-5-14/h3-12H,1-2H3,(H2,23,26)/b24-11+.
What are the key properties of 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine has a molecular weight of 391.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine is sourced from PubChem (CID 118716241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).