1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol

C21H27N3O2 — CID 88751685

IUPAC1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCc1ccc(C=NO)c(CC(O)CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-17-7-8-18(15-22-26)19(13-17)14-21(25)16-23-9-11-24(12-10-23)20-5-3-2-4-6-20/h2-8,13,15,21,25-26H,9-12,14,16H2,1H3
InChIKeyBPXCDDYSEZFPOA-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.53
Rot. Bonds6

About 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol

1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 88751685) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID88751685
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCc1ccc(C=NO)c(CC(O)CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-17-7-8-18(15-22-26)19(13-17)14-21(25)16-23-9-11-24(12-10-23)20-5-3-2-4-6-20/h2-8,13,15,21,25-26H,9-12,14,16H2,1H3
InChIKeyBPXCDDYSEZFPOA-UHFFFAOYSA-N
XLogP2.53
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 88749076
1-[2-(nitrosomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 57309013
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
4-methyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 818475
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-[4-(3-methylphenyl)piperazin-1-yl]pentan-2-ol
CID 62044767
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
(1R)-1-(2,5-dimethyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 92736497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 88751685) is 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol is Cc1ccc(C=NO)c(CC(O)CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is BPXCDDYSEZFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-7-8-18(15-22-26)19(13-17)14-21(25)16-23-9-11-24(12-10-23)20-5-3-2-4-6-20/h2-8,13,15,21,25-26H,9-12,14,16H2,1H3.
What are the key properties of 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 353.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 88751685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).