(2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one

C19H26N2O2 — CID 135439843

IUPAC(2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccc(N)cc1
InChIInChI=1S/C19H26N2O2/c1-4-5-6-16(22)18-15(11-19(2,3)12-17(18)23)21-14-9-7-13(20)8-10-14/h7-10,22H,4-6,11-12,20H2,1-3H3/b18-16+,21-15+
InChIKeyGGHHRCYBIUNDLA-KAFKUMLJSA-N
MW314.43 g/mol
LogP4.73
Rot. Bonds4

About (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one

(2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135439843) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135439843
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccc(N)cc1
InChIInChI=1S/C19H26N2O2/c1-4-5-6-16(22)18-15(11-19(2,3)12-17(18)23)21-14-9-7-13(20)8-10-14/h7-10,22H,4-6,11-12,20H2,1-3H3/b18-16+,21-15+
InChIKeyGGHHRCYBIUNDLA-KAFKUMLJSA-N
XLogP4.73
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one (CID 135439843) is (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one is CCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccc(N)cc1.
What is the InChIKey of (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is GGHHRCYBIUNDLA-KAFKUMLJSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-5-6-16(22)18-15(11-19(2,3)12-17(18)23)21-14-9-7-13(20)8-10-14/h7-10,22H,4-6,11-12,20H2,1-3H3/b18-16+,21-15+.
What are the key properties of (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one?
(2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 314.43 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135439843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).