2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone

C12H19N3O — CID 43219820

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCN1CCCN(CC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C12H19N3O/c1-14-6-3-7-15(9-8-14)10-12(16)11-4-2-5-13-11/h2,4-5,13H,3,6-10H2,1H3
InChIKeyJRVNBLREVVHPQA-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.83
Rot. Bonds3

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

2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 43219820) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID43219820
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCN1CCCN(CC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C12H19N3O/c1-14-6-3-7-15(9-8-14)10-12(16)11-4-2-5-13-11/h2,4-5,13H,3,6-10H2,1H3
InChIKeyJRVNBLREVVHPQA-UHFFFAOYSA-N
XLogP0.83
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 65282626
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 17423043
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-(2-chlorophenyl)piperazin-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 60649956
1-(1H-pyrrol-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 17445671
2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
CID 43794788
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 107456944
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219792
2-(3-methylpiperazin-1-yl)-1-(1H-pyrrol-2-yl)ethanone;hydrochloride
CID 71639358
2-[3-(hydroxymethyl)azetidin-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 71650111
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 55235951

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone (CID 43219820) is 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone is CN1CCCN(CC(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is JRVNBLREVVHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-14-6-3-7-15(9-8-14)10-12(16)11-4-2-5-13-11/h2,4-5,13H,3,6-10H2,1H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone?
2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 221.30 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 43219820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).