(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride

C21H28ClNO5 — CID 110174232

IUPAC(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
SMILESCOc1cc(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C21H27NO5.ClH/c1-14(20(24)15-8-6-5-7-9-15)22-11-10-17(23)16-12-18(25-2)21(27-4)19(13-16)26-3;/h5-9,12-14,20,22,24H,10-11H2,1-4H3;1H
InChIKeyWQPOKCOEILULTL-UHFFFAOYSA-N
MW409.91 g/mol
LogP-1.03
Rot. Bonds10

About (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride

(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride (PubChem CID 110174232) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride.

Molecular Properties

Compound Name(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
PubChem CID110174232
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
SMILESCOc1cc(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C21H27NO5.ClH/c1-14(20(24)15-8-6-5-7-9-15)22-11-10-17(23)16-12-18(25-2)21(27-4)19(13-16)26-3;/h5-9,12-14,20,22,24H,10-11H2,1-4H3;1H
InChIKeyWQPOKCOEILULTL-UHFFFAOYSA-N
XLogP-1.03
TPSA81.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834
[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175811
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate
CID 110184841
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
CID 110177366
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
CID 18467388
6-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hexanamide;hydrochloride
CID 67699495

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride (CID 110174232) is (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride.
What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride is COc1cc(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)cc(OC)c1OC.[Cl-].
What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
The InChIKey is WQPOKCOEILULTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5.ClH/c1-14(20(24)15-8-6-5-7-9-15)22-11-10-17(23)16-12-18(25-2)21(27-4)19(13-16)26-3;/h5-9,12-14,20,22,24H,10-11H2,1-4H3;1H.
What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride has a molecular weight of 409.91 g/mol, XLogP of -1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride is sourced from PubChem (CID 110174232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).