(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone

C13H22N3O+ — CID 9183186

IUPAC(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](C)CC2)c(C)n1C
InChIInChI=1S/C13H21N3O/c1-10-9-12(11(2)15(10)4)13(17)16-7-5-14(3)6-8-16/h9H,5-8H2,1-4H3/p+1
InChIKeyHFKMWNHNQUKLEC-UHFFFAOYSA-O
MW236.34 g/mol
LogP-0.39
Rot. Bonds1

About (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone

(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone (PubChem CID 9183186) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
PubChem CID9183186
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC Name(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](C)CC2)c(C)n1C
InChIInChI=1S/C13H21N3O/c1-10-9-12(11(2)15(10)4)13(17)16-7-5-14(3)6-8-16/h9H,5-8H2,1-4H3/p+1
InChIKeyHFKMWNHNQUKLEC-UHFFFAOYSA-O
XLogP-0.39
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylpiperidin-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 110691230
(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146
(2,4-difluorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815315
(2-chlorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802824
1H-pyrrol-3-yl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815480
cyclopropyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806546
N-(4-chlorophenyl)-4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazine-1-carboxamide
CID 110812798
(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815727
(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816506
2-(4-methylphenyl)-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110804247
cyclohexyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807056
(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7242278

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
The IUPAC name of (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone (CID 9183186) is (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone.
What is the SMILES notation for (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
The canonical SMILES for (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CC[NH+](C)CC2)c(C)n1C.
What is the InChIKey of (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
The InChIKey is HFKMWNHNQUKLEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N3O/c1-10-9-12(11(2)15(10)4)13(17)16-7-5-14(3)6-8-16/h9H,5-8H2,1-4H3/p+1.
What are the key properties of (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone has a molecular weight of 236.34 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 9183186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).