2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate

C26H38N4O4 — CID 46474300

IUPAC2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)c1C
InChIInChI=1S/C26H38N4O4/c1-19-8-7-9-22(18-19)30-14-12-29(13-15-30)11-6-5-10-27-25(31)24-20(2)23(21(3)28-24)26(32)34-17-16-33-4/h7-9,18,28H,5-6,10-17H2,1-4H3,(H,27,31)
InChIKeyWPPQOQIZUHLKCV-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.08
Rot. Bonds11

About 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46474300) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46474300
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)c1C
InChIInChI=1S/C26H38N4O4/c1-19-8-7-9-22(18-19)30-14-12-29(13-15-30)11-6-5-10-27-25(31)24-20(2)23(21(3)28-24)26(32)34-17-16-33-4/h7-9,18,28H,5-6,10-17H2,1-4H3,(H,27,31)
InChIKeyWPPQOQIZUHLKCV-UHFFFAOYSA-N
XLogP3.08
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1H-pyrrole-2-carboxamide
CID 34246220
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate
CID 112822713
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513204
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
3-(3-methoxyphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 34251751
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 46474300) is 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WPPQOQIZUHLKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-19-8-7-9-22(18-19)30-14-12-29(13-15-30)11-6-5-10-27-25(31)24-20(2)23(21(3)28-24)26(32)34-17-16-33-4/h7-9,18,28H,5-6,10-17H2,1-4H3,(H,27,31).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46474300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).