1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone

C22H31N3O2+2 — CID 9256969

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CC[NH+](Cc3ccccc3C)CC2)c1C
InChIInChI=1S/C22H29N3O2/c1-15-7-5-6-8-19(15)13-24-9-11-25(12-10-24)14-20(27)22-16(2)21(18(4)26)17(3)23-22/h5-8,23H,9-14H2,1-4H3/p+2
InChIKeyCRWDNRTYNSBMGS-UHFFFAOYSA-P
MW369.51 g/mol
LogP0.31
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (PubChem CID 9256969) has the molecular formula C22H31N3O2+2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
PubChem CID9256969
Molecular FormulaC22H31N3O2+2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CC[NH+](Cc3ccccc3C)CC2)c1C
InChIInChI=1S/C22H29N3O2/c1-15-7-5-6-8-19(15)13-24-9-11-25(12-10-24)14-20(27)22-16(2)21(18(4)26)17(3)23-22/h5-8,23H,9-14H2,1-4H3/p+2
InChIKeyCRWDNRTYNSBMGS-UHFFFAOYSA-P
XLogP0.31
TPSA58.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8742646
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541900
1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9397485
methyl 5-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8997488
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8904634
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one
CID 8886211
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethanone
CID 8973334
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579374
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591526
4-acetyl-N-(2-ethyl-6-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 5066932
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827181

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (CID 9256969) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CC[NH+](Cc3ccccc3C)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is CRWDNRTYNSBMGS-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29N3O2/c1-15-7-5-6-8-19(15)13-24-9-11-25(12-10-24)14-20(27)22-16(2)21(18(4)26)17(3)23-22/h5-8,23H,9-14H2,1-4H3/p+2.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 369.51 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 9256969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).