ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate

C23H28N4O3 — CID 43954500

IUPACethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCCn2ccnc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H28N4O3/c1-4-30-23(29)21-17(2)20(18(3)27(21)15-19-9-6-5-7-10-19)22(28)25-11-8-13-26-14-12-24-16-26/h5-7,9-10,12,14,16H,4,8,11,13,15H2,1-3H3,(H,25,28)
InChIKeyDZOHFSQJZJJYBT-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.35
Rot. Bonds9

About ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 43954500) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate
PubChem CID43954500
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nameethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCCn2ccnc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H28N4O3/c1-4-30-23(29)21-17(2)20(18(3)27(21)15-19-9-6-5-7-10-19)22(28)25-11-8-13-26-14-12-24-16-26/h5-7,9-10,12,14,16H,4,8,11,13,15H2,1-3H3,(H,25,28)
InChIKeyDZOHFSQJZJJYBT-UHFFFAOYSA-N
XLogP3.35
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954555
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
2-amino-N-(3-imidazol-1-ylpropyl)-6-methoxybenzamide
CID 81420626
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 28994199
N-(3-imidazol-1-ylpropyl)-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
CID 57383679
ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954601
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate (CID 43954500) is ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCCCn2ccnc2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is DZOHFSQJZJJYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-30-23(29)21-17(2)20(18(3)27(21)15-19-9-6-5-7-10-19)22(28)25-11-8-13-26-14-12-24-16-26/h5-7,9-10,12,14,16H,4,8,11,13,15H2,1-3H3,(H,25,28).
What are the key properties of ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).