(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate

C21H33NO5 — CID 110186095

IUPAC(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CC([NH2+]CCC(=O)C1CCCCC1)C(O)c1ccccc1
InChIInChI=1S/C18H27NO2.C3H6O3/c1-14(18(21)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15;1-2(4)3(5)6/h3,6-7,10-11,14-15,18-19,21H,2,4-5,8-9,12-13H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyMYCCNGSLCVBALL-UHFFFAOYSA-N
MW379.50 g/mol
LogP0.33
Rot. Bonds8

About (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate

(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate (PubChem CID 110186095) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate.

Molecular Properties

Compound Name(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate
PubChem CID110186095
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CC([NH2+]CCC(=O)C1CCCCC1)C(O)c1ccccc1
InChIInChI=1S/C18H27NO2.C3H6O3/c1-14(18(21)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15;1-2(4)3(5)6/h3,6-7,10-11,14-15,18-19,21H,2,4-5,8-9,12-13H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyMYCCNGSLCVBALL-UHFFFAOYSA-N
XLogP0.33
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
(2R)-2-hydroxy-2-phenylacetate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 10925171
2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110185045
3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110184860
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
cyclohexanecarboxylic acid;(1R)-1-phenylethanamine
CID 129012028
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 7331312
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
CID 110177366

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate?
The IUPAC name of (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate (CID 110186095) is (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate.
What is the SMILES notation for (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate?
The canonical SMILES for (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate is CC(O)C(=O)[O-].CC([NH2+]CCC(=O)C1CCCCC1)C(O)c1ccccc1.
What is the InChIKey of (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate?
The InChIKey is MYCCNGSLCVBALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C3H6O3/c1-14(18(21)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15;1-2(4)3(5)6/h3,6-7,10-11,14-15,18-19,21H,2,4-5,8-9,12-13H2,1H3;2,4H,1H3,(H,5,6).
What are the key properties of (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate?
(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate has a molecular weight of 379.50 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate is sourced from PubChem (CID 110186095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).