2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate

C20H31N3O5 — CID 46471067

IUPAC2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCCN2CCCCCC2=O)c1C
InChIInChI=1S/C20H31N3O5/c1-14-17(20(26)28-13-12-27-3)15(2)22-18(14)19(25)21-9-7-11-23-10-6-4-5-8-16(23)24/h22H,4-13H2,1-3H3,(H,21,25)
InChIKeyITYRHEYKZWPZOK-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.96
Rot. Bonds9

About 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46471067) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46471067
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCCN2CCCCCC2=O)c1C
InChIInChI=1S/C20H31N3O5/c1-14-17(20(26)28-13-12-27-3)15(2)22-18(14)19(25)21-9-7-11-23-10-6-4-5-8-16(23)24/h22H,4-13H2,1-3H3,(H,21,25)
InChIKeyITYRHEYKZWPZOK-UHFFFAOYSA-N
XLogP1.96
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 17424328
5-methoxy-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4971080
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528
2-methoxyethyl 2,4-dimethyl-5-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55724421
N'-(2-methoxyethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 45497345
2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 46474300
2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60610383
1-[3-(2-methoxyethylamino)propyl]pyrrolidin-2-one
CID 60720084
2-methoxy-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802433
ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 37393923
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 72595713

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 46471067) is 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCCCN2CCCCCC2=O)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ITYRHEYKZWPZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-14-17(20(26)28-13-12-27-3)15(2)22-18(14)19(25)21-9-7-11-23-10-6-4-5-8-16(23)24/h22H,4-13H2,1-3H3,(H,21,25).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46471067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).