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

C21H28ClN3O3 — CID 5361391

IUPAC1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride
SMILESC/C(=N\O)c1cccc(OCC(O)C[NH+]2CCN(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
LogP-1.97
Rot. Bonds7

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

1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride (PubChem CID 5361391) 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-ium-1-yl)propan-2-ol chloride.

Molecular Properties

Compound Name1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride
PubChem CID5361391
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride
SMILESC/C(=N\O)c1cccc(OCC(O)C[NH+]2CCN(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
XLogP-1.97
TPSA69.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
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-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 102601860
(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
CID 6962569
1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 5475559
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride?
The IUPAC name of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride (CID 5361391) is 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride.
What is the SMILES notation for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride?
The canonical SMILES for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride is C/C(=N\O)c1cccc(OCC(O)C[NH+]2CCN(c3ccccc3)CC2)c1.[Cl-].
What is the InChIKey of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride?
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-ium-1-yl)propan-2-ol chloride?
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride has a molecular weight of 405.93 g/mol, XLogP of -1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride is sourced from PubChem (CID 5361391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).