(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol

C22H33ClN2O2 — CID 57123816

IUPAC(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](O)CN1CCCCC1
InChIInChI=1S/C22H33ClN2O2/c1-18(2)6-12-21(13-9-19-7-10-20(23)11-8-19)24-27-17-22(26)16-25-14-4-3-5-15-25/h7-13,18,22,24,26H,3-6,14-17H2,1-2H3/t22-/m1/s1
InChIKeyQXYJZBVCWGHNRS-JOCHJYFZSA-N
MW392.97 g/mol
LogP4.65
Rot. Bonds10

About (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol

(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol (PubChem CID 57123816) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol
PubChem CID57123816
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](O)CN1CCCCC1
InChIInChI=1S/C22H33ClN2O2/c1-18(2)6-12-21(13-9-19-7-10-20(23)11-8-19)24-27-17-22(26)16-25-14-4-3-5-15-25/h7-13,18,22,24,26H,3-6,14-17H2,1-2H3/t22-/m1/s1
InChIKeyQXYJZBVCWGHNRS-JOCHJYFZSA-N
XLogP4.65
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-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)-[(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
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
(2S)-1-[[6-[(3-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57044586
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57048025

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol (CID 57123816) is (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol is CC(C)CC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](O)CN1CCCCC1.
What is the InChIKey of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol?
The InChIKey is QXYJZBVCWGHNRS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H33ClN2O2/c1-18(2)6-12-21(13-9-19-7-10-20(23)11-8-19)24-27-17-22(26)16-25-14-4-3-5-15-25/h7-13,18,22,24,26H,3-6,14-17H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol?
(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol has a molecular weight of 392.97 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 57123816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).