[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate

C21H27NO4 — CID 46221265

IUPAC[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate
SMILESCN(C)CC(c1ccc(OC(=O)c2ccco2)cc1)C1(O)CCCCC1
InChIInChI=1S/C21H27NO4/c1-22(2)15-18(21(24)12-4-3-5-13-21)16-8-10-17(11-9-16)26-20(23)19-7-6-14-25-19/h6-11,14,18,24H,3-5,12-13,15H2,1-2H3
InChIKeyITHAZNNGJHRYPU-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.84
Rot. Bonds6

About [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate (PubChem CID 46221265) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate
PubChem CID46221265
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate
SMILESCN(C)CC(c1ccc(OC(=O)c2ccco2)cc1)C1(O)CCCCC1
InChIInChI=1S/C21H27NO4/c1-22(2)15-18(21(24)12-4-3-5-13-21)16-8-10-17(11-9-16)26-20(23)19-7-6-14-25-19/h6-11,14,18,24H,3-5,12-13,15H2,1-2H3
InChIKeyITHAZNNGJHRYPU-UHFFFAOYSA-N
XLogP3.84
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate
CID 142694539
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
CID 56955395
[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 69422151
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68605984
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
but-2-enedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68608550
CID 174713634
CID 174713634
1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide
CID 162117946
2,6-dideuterio-4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CID 25226830
3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane
CID 142065586

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate (CID 46221265) is [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate is CN(C)CC(c1ccc(OC(=O)c2ccco2)cc1)C1(O)CCCCC1.
What is the InChIKey of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate?
The InChIKey is ITHAZNNGJHRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-22(2)15-18(21(24)12-4-3-5-13-21)16-8-10-17(11-9-16)26-20(23)19-7-6-14-25-19/h6-11,14,18,24H,3-5,12-13,15H2,1-2H3.
What are the key properties of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate?
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 46221265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).