phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate

C22H35NO3 — CID 24805079

IUPACphenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate
SMILESCCN(CC)CCCCC(O)(C(=O)Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H35NO3/c1-3-23(4-2)18-12-11-17-22(25,19-13-7-5-8-14-19)21(24)26-20-15-9-6-10-16-20/h6,9-10,15-16,19,25H,3-5,7-8,11-14,17-18H2,1-2H3
InChIKeyHLJXZQSJPLLBLW-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.42
Rot. Bonds10

About phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate

phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate (PubChem CID 24805079) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate.

Molecular Properties

Compound Namephenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate
PubChem CID24805079
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Namephenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate
SMILESCCN(CC)CCCCC(O)(C(=O)Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H35NO3/c1-3-23(4-2)18-12-11-17-22(25,19-13-7-5-8-14-19)21(24)26-20-15-9-6-10-16-20/h6,9-10,15-16,19,25H,3-5,7-8,11-14,17-18H2,1-2H3
InChIKeyHLJXZQSJPLLBLW-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
CID 636417
[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 169445197
1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane
CID 126477733
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;2-N,2-N,4-N,4-N-tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine
CID 70976674
phenyl (3S)-3-cyclohexylpentanoate
CID 157293682
N-[2,6-dichloro-4-[1-cyclohexyl-4-(diethylamino)-1-hydroxybutyl]phenyl]acetamide
CID 19816164
phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate
CID 90924720

Frequently Asked Questions

What is the IUPAC name of phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate?
The IUPAC name of phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate (CID 24805079) is phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate.
What is the SMILES notation for phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate?
The canonical SMILES for phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate is CCN(CC)CCCCC(O)(C(=O)Oc1ccccc1)C1CCCCC1.
What is the InChIKey of phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate?
The InChIKey is HLJXZQSJPLLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-3-23(4-2)18-12-11-17-22(25,19-13-7-5-8-14-19)21(24)26-20-15-9-6-10-16-20/h6,9-10,15-16,19,25H,3-5,7-8,11-14,17-18H2,1-2H3.
What are the key properties of phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate?
phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate has a molecular weight of 361.53 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate is sourced from PubChem (CID 24805079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).