methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H28N3O4+ — CID 8592234

IUPACmethyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3cccc(OC)c3)CC2)c1C
InChIInChI=1S/C21H27N3O4/c1-14-19(21(26)28-4)15(2)22-20(14)18(25)13-23-8-10-24(11-9-23)16-6-5-7-17(12-16)27-3/h5-7,12,22H,8-11,13H2,1-4H3/p+1
InChIKeyBRDUCCGTYXPNEB-UHFFFAOYSA-O
MW386.47 g/mol
LogP1.01
Rot. Bonds6

About methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8592234) has the molecular formula C21H28N3O4+ and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8592234
Molecular FormulaC21H28N3O4+
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Namemethyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3cccc(OC)c3)CC2)c1C
InChIInChI=1S/C21H27N3O4/c1-14-19(21(26)28-4)15(2)22-20(14)18(25)13-23-8-10-24(11-9-23)16-6-5-7-17(12-16)27-3/h5-7,12,22H,8-11,13H2,1-4H3/p+1
InChIKeyBRDUCCGTYXPNEB-UHFFFAOYSA-O
XLogP1.01
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591526
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51168406
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
N-(2,3-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592404
N-(2,6-dichlorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698435
methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 8759115
N'-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8592125
N-(2-fluoro-4-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592588
4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
CID 28942731
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8592436
methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34369018
N-(4-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592568

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8592234) is methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3cccc(OC)c3)CC2)c1C.
What is the InChIKey of methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BRDUCCGTYXPNEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O4/c1-14-19(21(26)28-4)15(2)22-20(14)18(25)13-23-8-10-24(11-9-23)16-6-5-7-17(12-16)27-3/h5-7,12,22H,8-11,13H2,1-4H3/p+1.
What are the key properties of methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8592234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).