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

C20H29ClN2O2 — CID 57028505

IUPAC(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNC[C@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O2/c1-15(2)12-22-13-19(24)14-25-23-20-6-4-3-5-17(20)11-16-7-9-18(21)10-8-16/h6-11,15,19,22-24H,3-5,12-14H2,1-2H3/t19-/m0/s1
InChIKeyQPDBHPNGXJECJM-IBGZPJMESA-N
MW364.92 g/mol
LogP3.92
Rot. Bonds9

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

(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol (PubChem CID 57028505) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
PubChem CID57028505
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNC[C@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O2/c1-15(2)12-22-13-19(24)14-25-23-20-6-4-3-5-17(20)11-16-7-9-18(21)10-8-16/h6-11,15,19,22-24H,3-5,12-14H2,1-2H3/t19-/m0/s1
InChIKeyQPDBHPNGXJECJM-IBGZPJMESA-N
XLogP3.92
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.92
H-Bond Donors ≤ 53
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)-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-[(E)-[2-[(4-chlorophenyl)methyl]cyclohexylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 19744176
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
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 56985877
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol (CID 57028505) is (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol is CC(C)CNC[C@H](O)CONC1=CCCCC1=Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is QPDBHPNGXJECJM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29ClN2O2/c1-15(2)12-22-13-19(24)14-25-23-20-6-4-3-5-17(20)11-16-7-9-18(21)10-8-16/h6-11,15,19,22-24H,3-5,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol?
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 364.92 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 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-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 57028505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).