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

C23H32BrN3O4 — CID 55984345

IUPAC2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)CCN(C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1cccc(Br)c1
InChIInChI=1S/C23H32BrN3O4/c1-6-26(7-2)11-12-27(19-10-8-9-18(24)15-19)22(28)21-16(3)20(17(4)25-21)23(29)31-14-13-30-5/h8-10,15,25H,6-7,11-14H2,1-5H3
InChIKeyDYCCNMJXROWGHJ-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.19
Rot. Bonds11

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

2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55984345) has the molecular formula C23H32BrN3O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55984345
Molecular FormulaC23H32BrN3O4
Molecular Weight494.43 g/mol
Exact Mass493.16
IUPAC Name2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)CCN(C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1cccc(Br)c1
InChIInChI=1S/C23H32BrN3O4/c1-6-26(7-2)11-12-27(19-10-8-9-18(24)15-19)22(28)21-16(3)20(17(4)25-21)23(29)31-14-13-30-5/h8-10,15,25H,6-7,11-14H2,1-5H3
InChIKeyDYCCNMJXROWGHJ-UHFFFAOYSA-N
XLogP4.19
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760438
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46478731
2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55906428
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828
2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3966735
ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3243958
2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755829
2-methoxyethyl 2,4-dimethyl-5-[methyl-[(4-phenylphenyl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718616
2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60610383

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55984345) is 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN(CC)CCN(C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1cccc(Br)c1.
What is the InChIKey of 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DYCCNMJXROWGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O4/c1-6-26(7-2)11-12-27(19-10-8-9-18(24)15-19)22(28)21-16(3)20(17(4)25-21)23(29)31-14-13-30-5/h8-10,15,25H,6-7,11-14H2,1-5H3.
What are the key properties of 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55984345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).