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

C21H28ClN3O3 — CID 102601860

IUPAC1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESC/C(=N\O)c1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-17(22-26)18-6-5-9-21(14-18)27-16-20(25)15-23-10-12-24(13-11-23)19-7-3-2-4-8-19;/h2-9,14,20,25-26H,10-13,15-16H2,1H3;1H/b22-17+;
InChIKeyOIKUIULSCUTJRI-GDHRODDYSA-N
MW405.93 g/mol
LogP2.87
Rot. Bonds7

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

1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 102601860) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID102601860
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESC/C(=N\O)c1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-17(22-26)18-6-5-9-21(14-18)27-16-20(25)15-23-10-12-24(13-11-23)19-7-3-2-4-8-19;/h2-9,14,20,25-26H,10-13,15-16H2,1H3;1H/b22-17+;
InChIKeyOIKUIULSCUTJRI-GDHRODDYSA-N
XLogP2.87
TPSA68.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.87
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-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 5475559
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride
CID 5361391
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 102601860) is 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride is C/C(=N\O)c1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1.Cl.
What is the InChIKey of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is OIKUIULSCUTJRI-GDHRODDYSA-N. The full InChI is InChI=1S/C21H27N3O3.ClH/c1-17(22-26)18-6-5-9-21(14-18)27-16-20(25)15-23-10-12-24(13-11-23)19-7-3-2-4-8-19;/h2-9,14,20,25-26H,10-13,15-16H2,1H3;1H/b22-17+;.
What are the key properties of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 102601860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).