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

C21H28N2O5 — CID 55905372

IUPAC2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCOc1ccccc1NC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C21H28N2O5/c1-5-6-11-27-17-10-8-7-9-16(17)23-20(24)19-14(2)18(15(3)22-19)21(25)28-13-12-26-4/h7-10,22H,5-6,11-13H2,1-4H3,(H,23,24)
InChIKeyWVUHPRJEMBFQKF-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.87
Rot. Bonds10

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

2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55905372) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55905372
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCOc1ccccc1NC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C21H28N2O5/c1-5-6-11-27-17-10-8-7-9-16(17)23-20(24)19-14(2)18(15(3)22-19)21(25)28-13-12-26-4/h7-10,22H,5-6,11-13H2,1-4H3,(H,23,24)
InChIKeyWVUHPRJEMBFQKF-UHFFFAOYSA-N
XLogP3.87
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.87
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

ethyl 2,4-dimethyl-5-[(2-propoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26898092
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755829
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55906428
2-methoxyethyl 2,4-dimethyl-5-[(6-phenylmethoxy-3-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55879828
2-methoxyethyl 2,4-dimethyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55765812
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55905372) is 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCCCOc1ccccc1NC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C.
What is the InChIKey of 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WVUHPRJEMBFQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-6-11-27-17-10-8-7-9-16(17)23-20(24)19-14(2)18(15(3)22-19)21(25)28-13-12-26-4/h7-10,22H,5-6,11-13H2,1-4H3,(H,23,24).
What are the key properties of 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55905372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).