2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one

C18H17N5O — CID 123171173

IUPAC2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)/C(=N\c2ccc(N)cc2)C\C1=N/c1ccc(N)cc1
InChIInChI=1S/C18H17N5O/c19-11-1-5-13(6-2-11)22-16-10-17(18(24)9-15(16)21)23-14-7-3-12(20)4-8-14/h1-8,21H,9-10,19-20H2/b21-15+,22-16+,23-17-
InChIKeyFIKQKSILWORLHJ-JQHDMIBNSA-N
MW319.37 g/mol
LogP3.08
Rot. Bonds2

About 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one

2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one (PubChem CID 123171173) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one.

Molecular Properties

Compound Name2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one
PubChem CID123171173
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)/C(=N\c2ccc(N)cc2)C\C1=N/c1ccc(N)cc1
InChIInChI=1S/C18H17N5O/c19-11-1-5-13(6-2-11)22-16-10-17(18(24)9-15(16)21)23-14-7-3-12(20)4-8-14/h1-8,21H,9-10,19-20H2/b21-15+,22-16+,23-17-
InChIKeyFIKQKSILWORLHJ-JQHDMIBNSA-N
XLogP3.08
TPSA117.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one?
The IUPAC name of 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one (CID 123171173) is 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one.
What is the SMILES notation for 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one?
The canonical SMILES for 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one is [H]/N=C1\CC(=O)/C(=N\c2ccc(N)cc2)C\C1=N/c1ccc(N)cc1.
What is the InChIKey of 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one?
The InChIKey is FIKQKSILWORLHJ-JQHDMIBNSA-N. The full InChI is InChI=1S/C18H17N5O/c19-11-1-5-13(6-2-11)22-16-10-17(18(24)9-15(16)21)23-14-7-3-12(20)4-8-14/h1-8,21H,9-10,19-20H2/b21-15+,22-16+,23-17-.
What are the key properties of 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one?
2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one has a molecular weight of 319.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one is sourced from PubChem (CID 123171173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).