[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride

C25H33ClN2O3 — CID 110180111

IUPAC[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride
SMILESCCc1ccc(C(O)C(C)[NH2+]CCC(=O)c2cccc(NC(=O)C=C(C)C)c2)cc1.[Cl-]
InChIInChI=1S/C25H32N2O3.ClH/c1-5-19-9-11-20(12-10-19)25(30)18(4)26-14-13-23(28)21-7-6-8-22(16-21)27-24(29)15-17(2)3;/h6-12,15-16,18,25-26,30H,5,13-14H2,1-4H3,(H,27,29);1H
InChIKeyOARRIIDLYLRTJS-UHFFFAOYSA-N
MW445.00 g/mol
LogP0.42
Rot. Bonds10

About [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride

[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride (PubChem CID 110180111) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride
PubChem CID110180111
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride
SMILESCCc1ccc(C(O)C(C)[NH2+]CCC(=O)c2cccc(NC(=O)C=C(C)C)c2)cc1.[Cl-]
InChIInChI=1S/C25H32N2O3.ClH/c1-5-19-9-11-20(12-10-19)25(30)18(4)26-14-13-23(28)21-7-6-8-22(16-21)27-24(29)15-17(2)3;/h6-12,15-16,18,25-26,30H,5,13-14H2,1-4H3,(H,27,29);1H
InChIKeyOARRIIDLYLRTJS-UHFFFAOYSA-N
XLogP0.42
TPSA83.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
CID 110179843
[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride
CID 110179787
3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
CID 110179731
(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
CID 21445123
N-[3-(ethylaminomethyl)phenyl]-3-methylbut-2-enamide
CID 43601289
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
N-(3-bromophenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 24643347
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8992793
3-[1-(4-ethylphenyl)ethylamino]benzamide
CID 43202914
[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110179912
3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide
CID 4173846
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride?
The IUPAC name of [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride (CID 110180111) is [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride.
What is the SMILES notation for [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride?
The canonical SMILES for [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride is CCc1ccc(C(O)C(C)[NH2+]CCC(=O)c2cccc(NC(=O)C=C(C)C)c2)cc1.[Cl-].
What is the InChIKey of [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride?
The InChIKey is OARRIIDLYLRTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3.ClH/c1-5-19-9-11-20(12-10-19)25(30)18(4)26-14-13-23(28)21-7-6-8-22(16-21)27-24(29)15-17(2)3;/h6-12,15-16,18,25-26,30H,5,13-14H2,1-4H3,(H,27,29);1H.
What are the key properties of [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride?
[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride has a molecular weight of 445.00 g/mol, XLogP of 0.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride is sourced from PubChem (CID 110180111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).