1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol

C21H33N3O2 — CID 54029679

IUPAC1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
SMILESCN(C)CCCNCC(O)CON=C1CCCCC1=Cc1ccccc1
InChIInChI=1S/C21H33N3O2/c1-24(2)14-8-13-22-16-20(25)17-26-23-21-12-7-6-11-19(21)15-18-9-4-3-5-10-18/h3-5,9-10,15,20,22,25H,6-8,11-14,16-17H2,1-2H3
InChIKeyLERQQNSJJPTHHY-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.92
Rot. Bonds10

About 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol

1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol (PubChem CID 54029679) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
PubChem CID54029679
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
SMILESCN(C)CCCNCC(O)CON=C1CCCCC1=Cc1ccccc1
InChIInChI=1S/C21H33N3O2/c1-24(2)14-8-13-22-16-20(25)17-26-23-21-12-7-6-11-19(21)15-18-9-4-3-5-10-18/h3-5,9-10,15,20,22,25H,6-8,11-14,16-17H2,1-2H3
InChIKeyLERQQNSJJPTHHY-UHFFFAOYSA-N
XLogP2.92
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
The IUPAC name of 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol (CID 54029679) is 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol.
What is the SMILES notation for 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
The canonical SMILES for 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol is CN(C)CCCNCC(O)CON=C1CCCCC1=Cc1ccccc1.
What is the InChIKey of 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
The InChIKey is LERQQNSJJPTHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-24(2)14-8-13-22-16-20(25)17-26-23-21-12-7-6-11-19(21)15-18-9-4-3-5-10-18/h3-5,9-10,15,20,22,25H,6-8,11-14,16-17H2,1-2H3.
What are the key properties of 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol has a molecular weight of 359.51 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol is sourced from PubChem (CID 54029679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).