2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride

C23H26ClN3O3 — CID 18528343

IUPAC2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride
SMILESN#Cc1ccccc1/C=C/C(=O)N1CC[NH+](CC(O)COc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C23H25N3O3.ClH/c24-16-20-7-5-4-6-19(20)10-11-23(28)26-14-12-25(13-15-26)17-21(27)18-29-22-8-2-1-3-9-22;/h1-11,21,27H,12-15,17-18H2;1H/b11-10+;
InChIKeyBBJQVSDOLMATIK-ASTDGNLGSA-N
MW427.93 g/mol
LogP-2.26
Rot. Bonds7

About 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride

2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride (PubChem CID 18528343) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride.

Molecular Properties

Compound Name2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride
PubChem CID18528343
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride
SMILESN#Cc1ccccc1/C=C/C(=O)N1CC[NH+](CC(O)COc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C23H25N3O3.ClH/c24-16-20-7-5-4-6-19(20)10-11-23(28)26-14-12-25(13-15-26)17-21(27)18-29-22-8-2-1-3-9-22;/h1-11,21,27H,12-15,17-18H2;1H/b11-10+;
InChIKeyBBJQVSDOLMATIK-ASTDGNLGSA-N
XLogP-2.26
TPSA78.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5124530
2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 55888169
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-4-ium-1-yl]-morpholin-4-ylmethanone
CID 7126450
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
CID 7150272

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride?
The IUPAC name of 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride (CID 18528343) is 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride.
What is the SMILES notation for 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride?
The canonical SMILES for 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride is N#Cc1ccccc1/C=C/C(=O)N1CC[NH+](CC(O)COc2ccccc2)CC1.[Cl-].
What is the InChIKey of 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride?
The InChIKey is BBJQVSDOLMATIK-ASTDGNLGSA-N. The full InChI is InChI=1S/C23H25N3O3.ClH/c24-16-20-7-5-4-6-19(20)10-11-23(28)26-14-12-25(13-15-26)17-21(27)18-29-22-8-2-1-3-9-22;/h1-11,21,27H,12-15,17-18H2;1H/b11-10+;.
What are the key properties of 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride?
2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride has a molecular weight of 427.93 g/mol, XLogP of -2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride is sourced from PubChem (CID 18528343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).