1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone

C18H27NO2 — CID 62030051

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
SMILESCCn1c(C)cc(C(=O)COCC2CC=CCC2C)c1C
InChIInChI=1S/C18H27NO2/c1-5-19-14(3)10-17(15(19)4)18(20)12-21-11-16-9-7-6-8-13(16)2/h6-7,10,13,16H,5,8-9,11-12H2,1-4H3
InChIKeyYNZUWUDHRLTGFM-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.93
Rot. Bonds6

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone (PubChem CID 62030051) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
PubChem CID62030051
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
SMILESCCn1c(C)cc(C(=O)COCC2CC=CCC2C)c1C
InChIInChI=1S/C18H27NO2/c1-5-19-14(3)10-17(15(19)4)18(20)12-21-11-16-9-7-6-8-13(16)2/h6-7,10,13,16H,5,8-9,11-12H2,1-4H3
InChIKeyYNZUWUDHRLTGFM-UHFFFAOYSA-N
XLogP3.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyloxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43799424
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone
CID 114470275
2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 114341619
2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetic acid
CID 43128760
2-[(2-bromophenyl)methoxy]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 82809714
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178976
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321637
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63609430
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62024381

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone (CID 62030051) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone is CCn1c(C)cc(C(=O)COCC2CC=CCC2C)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone?
The InChIKey is YNZUWUDHRLTGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-19-14(3)10-17(15(19)4)18(20)12-21-11-16-9-7-6-8-13(16)2/h6-7,10,13,16H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone is sourced from PubChem (CID 62030051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).