2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

C23H30N2O4 — CID 55719430

IUPAC2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCC2(c3ccccc3)CCCC2)c1C
InChIInChI=1S/C23H30N2O4/c1-16-19(22(27)29-14-13-28-3)17(2)25-20(16)21(26)24-15-23(11-7-8-12-23)18-9-5-4-6-10-18/h4-6,9-10,25H,7-8,11-15H2,1-3H3,(H,24,26)
InChIKeySSEXPAOEYKNMKV-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.68
Rot. Bonds8

About 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55719430) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55719430
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCC2(c3ccccc3)CCCC2)c1C
InChIInChI=1S/C23H30N2O4/c1-16-19(22(27)29-14-13-28-3)17(2)25-20(16)21(26)24-15-23(11-7-8-12-23)18-9-5-4-6-10-18/h4-6,9-10,25H,7-8,11-15H2,1-3H3,(H,24,26)
InChIKeySSEXPAOEYKNMKV-UHFFFAOYSA-N
XLogP3.68
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclobutyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55759497
5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide
CID 118767842
4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 52721045
3-methoxy-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 110480493
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
2-(2-methoxyethylamino)-N-[(1-phenylcyclopentyl)methyl]acetamide;hydrochloride
CID 119698187
2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55805985
2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55761661
2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46478731
4-acetyl-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60578105
2-methoxyethyl 2,4-dimethyl-5-[methyl-[(4-phenylphenyl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718616
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 55719430) is 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCC2(c3ccccc3)CCCC2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SSEXPAOEYKNMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16-19(22(27)29-14-13-28-3)17(2)25-20(16)21(26)24-15-23(11-7-8-12-23)18-9-5-4-6-10-18/h4-6,9-10,25H,7-8,11-15H2,1-3H3,(H,24,26).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55719430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).