1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

C21H27N3O3 — CID 5475559

IUPAC1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESC/C(=N/O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-17(22-26)18-7-9-21(10-8-18)27-16-20(25)15-23-11-13-24(14-12-23)19-5-3-2-4-6-19/h2-10,20,25-26H,11-16H2,1H3/b22-17-
InChIKeyIHXCEQLHOHAFBY-XLNRJJMWSA-N
MW369.47 g/mol
LogP2.45
Rot. Bonds7

About 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 5475559) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID5475559
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESC/C(=N/O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-17(22-26)18-7-9-21(10-8-18)27-16-20(25)15-23-11-13-24(14-12-23)19-5-3-2-4-6-19/h2-10,20,25-26H,11-16H2,1H3/b22-17-
InChIKeyIHXCEQLHOHAFBY-XLNRJJMWSA-N
XLogP2.45
TPSA68.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 102601860
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
1-(4-phenylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol;dihydrochloride
CID 2769805
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 5475559) is 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is C/C(=N/O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is IHXCEQLHOHAFBY-XLNRJJMWSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-17(22-26)18-7-9-21(10-8-18)27-16-20(25)15-23-11-13-24(14-12-23)19-5-3-2-4-6-19/h2-10,20,25-26H,11-16H2,1H3/b22-17-.
What are the key properties of 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 369.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 5475559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).