2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone

C14H22N2O — CID 65282626

IUPAC2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCC1(C)CCCN(CC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C14H22N2O/c1-14(2)6-4-9-16(10-7-14)11-13(17)12-5-3-8-15-12/h3,5,8,15H,4,6-7,9-11H2,1-2H3
InChIKeyWRGFEFWSVZEREN-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds3

About 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone

2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 65282626) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID65282626
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCC1(C)CCCN(CC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C14H22N2O/c1-14(2)6-4-9-16(10-7-14)11-13(17)12-5-3-8-15-12/h3,5,8,15H,4,6-7,9-11H2,1-2H3
InChIKeyWRGFEFWSVZEREN-UHFFFAOYSA-N
XLogP2.71
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 107456944
2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219820
2-(3-methylpiperidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219442
2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 43797318
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 17423043
2-(3-aminopyrrolidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 62068152
2-(3-propan-2-ylpyrrolidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 115688439
2-(3,3-dimethylmorpholin-4-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 61432659
2-(3-methoxypyrrolidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 103535592
2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 65282532
2-(3-methylpiperazin-1-yl)-1-(1H-pyrrol-2-yl)ethanone;hydrochloride
CID 71639358
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 60649956

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone (CID 65282626) is 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone is CC1(C)CCCN(CC(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is WRGFEFWSVZEREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-14(2)6-4-9-16(10-7-14)11-13(17)12-5-3-8-15-12/h3,5,8,15H,4,6-7,9-11H2,1-2H3.
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 234.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 65282626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).