ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate

C22H30N3O3+ — CID 9431060

IUPACethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C22H29N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)16-21(26)20-14-17(2)25(18(20)3)15-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3/p+1
InChIKeyONQJJGJWLGJQAQ-UHFFFAOYSA-O
MW384.50 g/mol
LogP1.69
Rot. Bonds6

About ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 9431060) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID9431060
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Nameethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C22H29N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)16-21(26)20-14-17(2)25(18(20)3)15-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3/p+1
InChIKeyONQJJGJWLGJQAQ-UHFFFAOYSA-O
XLogP1.69
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8693852
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 7788187
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355281
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 9431060) is ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1.
What is the InChIKey of ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is ONQJJGJWLGJQAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)16-21(26)20-14-17(2)25(18(20)3)15-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3/p+1.
What are the key properties of ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 9431060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).