(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol

C21H33N3O2 — CID 57048025

IUPAC(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
SMILESCN(C)CCCNC[C@H](O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C21H33N3O2/c1-24(2)14-8-13-22-16-20(25)17-26-23-21-12-7-6-11-19(21)15-18-9-4-3-5-10-18/h3-5,9-10,12,15,20,22-23,25H,6-8,11,13-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyYNARBIMBQWRHRI-FQEVSTJZSA-N
MW359.51 g/mol
LogP2.56
Rot. Bonds11

About (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol

(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol (PubChem CID 57048025) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
PubChem CID57048025
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
SMILESCN(C)CCCNC[C@H](O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C21H33N3O2/c1-24(2)14-8-13-22-16-20(25)17-26-23-21-12-7-6-11-19(21)15-18-9-4-3-5-10-18/h3-5,9-10,12,15,20,22-23,25H,6-8,11,13-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyYNARBIMBQWRHRI-FQEVSTJZSA-N
XLogP2.56
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-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-[4-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 109881575
1-[(E)-[(2Z)-2-benzylidenecyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 23353179
1-[1,5-Di-(phenyl)-3-pentyl]-5-(2,3-dihydroxypropyl)-9,9-di-(2,3-dihydroxypropyl)-1,5,9-triazanonane
CID 23467796
3-[3-(1,3-Dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol
CID 23467799
1-[1,5-Di-(phenyl)-3-pentyl]-5-(2,3-dihydroxypropyl)-1,5,9-triazanonane
CID 23467813
1-[(2-Benzylidenecyclohexylidene)amino]oxy-3-(hexylamino)propan-2-ol
CID 53784330
1-[(2-Benzylidenecyclohexylidene)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 54029679
6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499
6-benzylidene-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56635333
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 56997237
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol (CID 57048025) is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol is CN(C)CCCNC[C@H](O)CONC1=CCCCC1=Cc1ccccc1.
What is the InChIKey of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
The InChIKey is YNARBIMBQWRHRI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-24(2)14-8-13-22-16-20(25)17-26-23-21-12-7-6-11-19(21)15-18-9-4-3-5-10-18/h3-5,9-10,12,15,20,22-23,25H,6-8,11,13-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol?
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol has a molecular weight of 359.51 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol is sourced from PubChem (CID 57048025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).