2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C17H28N2O — CID 110654057

IUPAC2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCCCC2)c(C)n1C(C)C
InChIInChI=1S/C17H28N2O/c1-13(2)19-14(3)11-16(15(19)4)17(20)12-18-9-7-5-6-8-10-18/h11,13H,5-10,12H2,1-4H3
InChIKeyKCZDBABGXUEIBD-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.74
Rot. Bonds4

About 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 110654057) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID110654057
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCCCC2)c(C)n1C(C)C
InChIInChI=1S/C17H28N2O/c1-13(2)19-14(3)11-16(15(19)4)17(20)12-18-9-7-5-6-8-10-18/h11,13H,5-10,12H2,1-4H3
InChIKeyKCZDBABGXUEIBD-UHFFFAOYSA-N
XLogP3.74
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 110658829
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17442702
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 95275489
2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654045
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110658866
(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952037
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658858
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 26601477
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658853
1-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443236
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 110654057) is 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCCCCC2)c(C)n1C(C)C.
What is the InChIKey of 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is KCZDBABGXUEIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)19-14(3)11-16(15(19)4)17(20)12-18-9-7-5-6-8-10-18/h11,13H,5-10,12H2,1-4H3.
What are the key properties of 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 276.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).