2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid

C20H27NO3 — CID 70289535

IUPAC2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid
SMILESCCNCC#CCC(Oc1ccccc1)(C(=O)O)C1CCCCC1
InChIInChI=1S/C20H27NO3/c1-2-21-16-10-9-15-20(19(22)23,17-11-5-3-6-12-17)24-18-13-7-4-8-14-18/h4,7-8,13-14,17,21H,2-3,5-6,11-12,15-16H2,1H3,(H,22,23)
InChIKeyPJNCDYMWRXFAMC-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.47
Rot. Bonds7

About 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid

2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid (PubChem CID 70289535) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid.

Molecular Properties

Compound Name2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid
PubChem CID70289535
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid
SMILESCCNCC#CCC(Oc1ccccc1)(C(=O)O)C1CCCCC1
InChIInChI=1S/C20H27NO3/c1-2-21-16-10-9-15-20(19(22)23,17-11-5-3-6-12-17)24-18-13-7-4-8-14-18/h4,7-8,13-14,17,21H,2-3,5-6,11-12,15-16H2,1H3,(H,22,23)
InChIKeyPJNCDYMWRXFAMC-UHFFFAOYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
CID 118599659
2-(benzylamino)-2-cyclohexylpropanoic acid
CID 63320736
1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one
CID 15105857
2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 10515617
2,2-diphenoxybutanoic acid
CID 159827255
2-cyclohexyl-2-hydroxy-2-(2-methylphenyl)acetic acid
CID 83725276
7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one
CID 19817213
phenyl 2-cyclohexyl-6-(diethylamino)-2-hydroxyhexanoate
CID 24805079
methyl 2-(benzylamino)-2-cyclohexylpropanoate
CID 63320778
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
2-fluoro-2-phenoxypentanoic acid
CID 70113612
ethyl 2-(2-benzoylhydrazinyl)-2-cyclohexylpropanoate
CID 142705382

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid?
The IUPAC name of 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid (CID 70289535) is 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid.
What is the SMILES notation for 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid?
The canonical SMILES for 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid is CCNCC#CCC(Oc1ccccc1)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid?
The InChIKey is PJNCDYMWRXFAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-21-16-10-9-15-20(19(22)23,17-11-5-3-6-12-17)24-18-13-7-4-8-14-18/h4,7-8,13-14,17,21H,2-3,5-6,11-12,15-16H2,1H3,(H,22,23).
What are the key properties of 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid?
2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid is sourced from PubChem (CID 70289535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).