(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol

C21H32N2O2 — CID 57089043

IUPAC(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
SMILESCC(C)N(C[C@H](O)CONC1=CCCC1=Cc1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O2/c1-16(2)23(17(3)4)14-20(24)15-25-22-21-12-8-11-19(21)13-18-9-6-5-7-10-18/h5-7,9-10,12-13,16-17,20,22,24H,8,11,14-15H2,1-4H3/t20-/m0/s1
InChIKeyCQSAGZNNMGROMO-FQEVSTJZSA-N
MW344.50 g/mol
LogP3.75
Rot. Bonds9

About (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol

(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol (PubChem CID 57089043) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
PubChem CID57089043
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
SMILESCC(C)N(C[C@H](O)CONC1=CCCC1=Cc1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O2/c1-16(2)23(17(3)4)14-20(24)15-25-22-21-12-8-11-19(21)13-18-9-6-5-7-10-18/h5-7,9-10,12-13,16-17,20,22,24H,8,11,14-15H2,1-4H3/t20-/m0/s1
InChIKeyCQSAGZNNMGROMO-FQEVSTJZSA-N
XLogP3.75
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]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

6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499
7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
CID 56619636
(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
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57048025
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 57064517
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-morpholin-4-ylpropan-2-ol
CID 57066574
(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
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 57103808
(2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57104824
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 57115842

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol (CID 57089043) is (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol is CC(C)N(C[C@H](O)CONC1=CCCC1=Cc1ccccc1)C(C)C.
What is the InChIKey of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
The InChIKey is CQSAGZNNMGROMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-16(2)23(17(3)4)14-20(24)15-25-22-21-12-8-11-19(21)13-18-9-6-5-7-10-18/h5-7,9-10,12-13,16-17,20,22,24H,8,11,14-15H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol?
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol has a molecular weight of 344.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 57089043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).