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

C22H33ClN2O2 — CID 57214904

IUPAC(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
SMILESCC(C)N(C[C@@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H33ClN2O2/c1-16(2)25(17(3)4)14-21(26)15-27-24-22-8-6-5-7-19(22)13-18-9-11-20(23)12-10-18/h8-13,16-17,21,24,26H,5-7,14-15H2,1-4H3/t21-/m1/s1
InChIKeyYLVGRTAJQRDHQO-OAQYLSRUSA-N
MW392.97 g/mol
LogP4.79
Rot. Bonds9

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

(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol (PubChem CID 57214904) 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-[di(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
PubChem CID57214904
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
SMILESCC(C)N(C[C@@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H33ClN2O2/c1-16(2)25(17(3)4)14-21(26)15-27-24-22-8-6-5-7-19(22)13-18-9-11-20(23)12-10-18/h8-13,16-17,21,24,26H,5-7,14-15H2,1-4H3/t21-/m1/s1
InChIKeyYLVGRTAJQRDHQO-OAQYLSRUSA-N
XLogP4.79
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
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-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol
CID 57026485
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57028505

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol (CID 57214904) is (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol is CC(C)N(C[C@@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
The InChIKey is YLVGRTAJQRDHQO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H33ClN2O2/c1-16(2)25(17(3)4)14-21(26)15-27-24-22-8-6-5-7-19(22)13-18-9-11-20(23)12-10-18/h8-13,16-17,21,24,26H,5-7,14-15H2,1-4H3/t21-/m1/s1.
What are the key properties of (2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol has a molecular weight of 392.97 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 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-[di(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 57214904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).