1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol

C22H33ClN2O2 — CID 54478532

IUPAC1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
SMILESCCCCCCNCC(O)CON=C1CCCCC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H33ClN2O2/c1-2-3-4-7-14-24-16-21(26)17-27-25-22-9-6-5-8-19(22)15-18-10-12-20(23)13-11-18/h10-13,15,21,24,26H,2-9,14,16-17H2,1H3
InChIKeyXNIDTWCYDWHBHJ-UHFFFAOYSA-N
MW392.97 g/mol
LogP5.20
Rot. Bonds11

About 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol

1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol (PubChem CID 54478532) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol.

Molecular Properties

Compound Name1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
PubChem CID54478532
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
SMILESCCCCCCNCC(O)CON=C1CCCCC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H33ClN2O2/c1-2-3-4-7-14-24-16-21(26)17-27-25-22-9-6-5-8-19(22)15-18-10-12-20(23)13-11-18/h10-13,15,21,24,26H,2-9,14,16-17H2,1H3
InChIKeyXNIDTWCYDWHBHJ-UHFFFAOYSA-N
XLogP5.20
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol?
The IUPAC name of 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol (CID 54478532) is 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol.
What is the SMILES notation for 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol?
The canonical SMILES for 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol is CCCCCCNCC(O)CON=C1CCCCC1=Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol?
The InChIKey is XNIDTWCYDWHBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O2/c1-2-3-4-7-14-24-16-21(26)17-27-25-22-9-6-5-8-19(22)15-18-10-12-20(23)13-11-18/h10-13,15,21,24,26H,2-9,14,16-17H2,1H3.
What are the key properties of 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol?
1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol has a molecular weight of 392.97 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol is sourced from PubChem (CID 54478532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).