1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine

C20H16ClN5O — CID 118716236

IUPAC1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine
SMILESCOc1ccc(-c2cn(/N=C/c3cc4ccccc4nc3Cl)c(N)n2)cc1
InChIInChI=1S/C20H16ClN5O/c1-27-16-8-6-13(7-9-16)18-12-26(20(22)25-18)23-11-15-10-14-4-2-3-5-17(14)24-19(15)21/h2-12H,1H3,(H2,22,25)/b23-11+
InChIKeyKRCAKOQWXZUNCL-FOKLQQMPSA-N
MW377.84 g/mol
LogP4.22
Rot. Bonds4

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

1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine (PubChem CID 118716236) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine.

Molecular Properties

Compound Name1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine
PubChem CID118716236
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine
SMILESCOc1ccc(-c2cn(/N=C/c3cc4ccccc4nc3Cl)c(N)n2)cc1
InChIInChI=1S/C20H16ClN5O/c1-27-16-8-6-13(7-9-16)18-12-26(20(22)25-18)23-11-15-10-14-4-2-3-5-17(14)24-19(15)21/h2-12H,1H3,(H2,22,25)/b23-11+
InChIKeyKRCAKOQWXZUNCL-FOKLQQMPSA-N
XLogP4.22
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.22
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-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
The IUPAC name of 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine (CID 118716236) is 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine.
What is the SMILES notation for 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
The canonical SMILES for 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine is COc1ccc(-c2cn(/N=C/c3cc4ccccc4nc3Cl)c(N)n2)cc1.
What is the InChIKey of 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
The InChIKey is KRCAKOQWXZUNCL-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-27-16-8-6-13(7-9-16)18-12-26(20(22)25-18)23-11-15-10-14-4-2-3-5-17(14)24-19(15)21/h2-12H,1H3,(H2,22,25)/b23-11+.
What are the key properties of 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine?
1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine has a molecular weight of 377.84 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine is sourced from PubChem (CID 118716236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).