1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one

C16H24N2O2 — CID 62023902

IUPAC1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one
SMILESCCn1c(C)cc(C(=O)CN2CCCCCC2=O)c1C
InChIInChI=1S/C16H24N2O2/c1-4-18-12(2)10-14(13(18)3)15(19)11-17-9-7-5-6-8-16(17)20/h10H,4-9,11H2,1-3H3
InChIKeyPXRTYWCDRWQJLC-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one

1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one (PubChem CID 62023902) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one
PubChem CID62023902
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one
SMILESCCn1c(C)cc(C(=O)CN2CCCCCC2=O)c1C
InChIInChI=1S/C16H24N2O2/c1-4-18-12(2)10-14(13(18)3)15(19)11-17-9-7-5-6-8-16(17)20/h10H,4-9,11H2,1-3H3
InChIKeyPXRTYWCDRWQJLC-UHFFFAOYSA-N
XLogP2.71
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62023560
1-[2-(2-methylphenyl)-2-oxoethyl]azocan-2-one
CID 62019552
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727386
1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one
CID 62023147
2-(4,4-dimethylpiperidin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62923985
2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17407870
1-[2-(2-chlorophenyl)-2-oxoethyl]azepan-2-one
CID 62024083
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62024381
1-ethyl-3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7823937
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 29434788
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727203
(6R)-2-ethyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96575497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one (CID 62023902) is 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one is CCn1c(C)cc(C(=O)CN2CCCCCC2=O)c1C.
What is the InChIKey of 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one?
The InChIKey is PXRTYWCDRWQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-18-12(2)10-14(13(18)3)15(19)11-17-9-7-5-6-8-16(17)20/h10H,4-9,11H2,1-3H3.
What are the key properties of 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one?
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 62023902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).