(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol

C21H29Cl2N3O2 — CID 56985877

IUPAC(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)CONC2=CCCCC2=Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H29Cl2N3O2/c1-25-9-11-26(12-10-25)14-17(27)15-28-24-21-8-3-2-5-16(21)13-18-19(22)6-4-7-20(18)23/h4,6-8,13,17,24,27H,2-3,5,9-12,14-15H2,1H3/t17-/m0/s1
InChIKeyWRIMGUDUVFDFMI-KRWDZBQOSA-N
MW426.39 g/mol
LogP3.57
Rot. Bonds7

About (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 56985877) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID56985877
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)CONC2=CCCCC2=Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H29Cl2N3O2/c1-25-9-11-26(12-10-25)14-17(27)15-28-24-21-8-3-2-5-16(21)13-18-19(22)6-4-7-20(18)23/h4,6-8,13,17,24,27H,2-3,5,9-12,14-15H2,1H3/t17-/m0/s1
InChIKeyWRIMGUDUVFDFMI-KRWDZBQOSA-N
XLogP3.57
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 57070555
(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 57070557
(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol
CID 57123816
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(dimethylamino)propan-2-ol
CID 57131035
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol
CID 57142627
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 57150843
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(cyclohexylamino)propan-2-ol
CID 57195433
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57214904

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 56985877) is (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(C[C@H](O)CONC2=CCCCC2=Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is WRIMGUDUVFDFMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2/c1-25-9-11-26(12-10-25)14-17(27)15-28-24-21-8-3-2-5-16(21)13-18-19(22)6-4-7-20(18)23/h4,6-8,13,17,24,27H,2-3,5,9-12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 426.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 56985877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).