(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol

C22H33ClN2O2 — CID 57142627

IUPAC(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol
SMILESCCCCCCNC[C@@H](O)CONC1=CCCCC1=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/h9-13,15,21,24-26H,2-8,14,16-17H2,1H3/t21-/m1/s1
InChIKeyNVOWILVVFIKQIR-OAQYLSRUSA-N
MW392.97 g/mol
LogP4.84
Rot. Bonds12

About (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol

(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol (PubChem CID 57142627) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol
PubChem CID57142627
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol
SMILESCCCCCCNC[C@@H](O)CONC1=CCCCC1=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/h9-13,15,21,24-26H,2-8,14,16-17H2,1H3/t21-/m1/s1
InChIKeyNVOWILVVFIKQIR-OAQYLSRUSA-N
XLogP4.84
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-[(E)-1-(4-chlorophenyl)ethylideneamino]oxy-3-(4-phenylbutan-2-ylamino)propan-2-ol;hydrochloride
CID 12380449
1-[(E)-1-(4-chlorophenyl)ethylideneamino]oxy-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 12380448
1-[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 9821905
1-(Butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol
CID 54014495
1-[[2-[(4-Chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 54478532
1-[[2-[(4-Chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(cyclohexylamino)propan-2-ol
CID 54573142
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 56985877
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine
CID 56989812

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol?
The IUPAC name of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol (CID 57142627) is (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol is CCCCCCNC[C@@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol?
The InChIKey is NVOWILVVFIKQIR-OAQYLSRUSA-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/h9-13,15,21,24-26H,2-8,14,16-17H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol?
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol has a molecular weight of 392.97 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol is sourced from PubChem (CID 57142627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).