(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol

C23H33ClN2O2 — CID 57150843

IUPAC(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol
SMILESCN(C[C@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C23H33ClN2O2/c1-26(21-8-3-2-4-9-21)16-22(27)17-28-25-23-10-6-5-7-19(23)15-18-11-13-20(24)14-12-18/h10-15,21-22,25,27H,2-9,16-17H2,1H3/t22-/m0/s1
InChIKeyUGNKQHYTRDHHED-QFIPXVFZSA-N
MW404.98 g/mol
LogP4.94
Rot. Bonds8

About (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol

(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol (PubChem CID 57150843) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol
PubChem CID57150843
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol
SMILESCN(C[C@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C23H33ClN2O2/c1-26(21-8-3-2-4-9-21)16-22(27)17-28-25-23-10-6-5-7-19(23)15-18-11-13-20(24)14-12-18/h10-15,21-22,25,27H,2-9,16-17H2,1H3/t22-/m0/s1
InChIKeyUGNKQHYTRDHHED-QFIPXVFZSA-N
XLogP4.94
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 9821905
1-[[2-[(4-Chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 54478532
1-[[2-[(4-Chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 54542095
1-[[2-[(4-Chlorophenyl)methylidene]cyclohexylidene]amino]oxy-3-(cyclohexylamino)propan-2-ol
CID 54573142
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
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
1-[(6-Benzylidenecyclohexen-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57008120
(2R)-1-(butylamino)-3-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxypropan-2-ol
CID 57023903
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57028505
(2S)-1-[[6-[(3-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57044586
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(propylamino)propan-2-ol
CID 57048294

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol (CID 57150843) is (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol is CN(C[C@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol?
The InChIKey is UGNKQHYTRDHHED-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c1-26(21-8-3-2-4-9-21)16-22(27)17-28-25-23-10-6-5-7-19(23)15-18-11-13-20(24)14-12-18/h10-15,21-22,25,27H,2-9,16-17H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol?
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol has a molecular weight of 404.98 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 57150843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).