1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C24H28N3O2+ — CID 9397485

IUPAC1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)c1C
InChIInChI=1S/C24H27N3O2/c1-16-22(18(3)28)17(2)25-23(16)24(29)27-13-11-26(12-14-27)15-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,25H,11-15H2,1-3H3/p+1
InChIKeyHYRNNLDENKATNF-UHFFFAOYSA-O
MW390.51 g/mol
LogP2.53
Rot. Bonds4

About 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 9397485) has the molecular formula C24H28N3O2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID9397485
Molecular FormulaC24H28N3O2+
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC Name1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)c1C
InChIInChI=1S/C24H27N3O2/c1-16-22(18(3)28)17(2)25-23(16)24(29)27-13-11-26(12-14-27)15-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,25H,11-15H2,1-3H3/p+1
InChIKeyHYRNNLDENKATNF-UHFFFAOYSA-O
XLogP2.53
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9020685
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9256969
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17414454
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 7452668
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 9397485) is 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is HYRNNLDENKATNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O2/c1-16-22(18(3)28)17(2)25-23(16)24(29)27-13-11-26(12-14-27)15-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,25H,11-15H2,1-3H3/p+1.
What are the key properties of 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 390.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9397485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).