ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C23H28N2O4 — CID 42674310

IUPACethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-6-14-24(22(27)18-12-10-9-11-13-18)15-19(26)20-16(4)21(23(28)29-8-3)25(7-2)17(20)5/h6,9-13H,1,7-8,14-15H2,2-5H3
InChIKeySZGMKGYWURKNJZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.81
Rot. Bonds9

About ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42674310) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42674310
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-6-14-24(22(27)18-12-10-9-11-13-18)15-19(26)20-16(4)21(23(28)29-8-3)25(7-2)17(20)5/h6,9-13H,1,7-8,14-15H2,2-5H3
InChIKeySZGMKGYWURKNJZ-UHFFFAOYSA-N
XLogP3.81
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate
CID 42674306
ethyl 4-[2-[benzoyl(3-ethoxypropyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672799
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
methyl 1-ethyl-4-[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677880
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
ethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674285
ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954206
ethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]pyrrole-2-carboxylate
CID 42672219
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42674310) is ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1ccccc1.
What is the InChIKey of ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is SZGMKGYWURKNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-6-14-24(22(27)18-12-10-9-11-13-18)15-19(26)20-16(4)21(23(28)29-8-3)25(7-2)17(20)5/h6,9-13H,1,7-8,14-15H2,2-5H3.
What are the key properties of ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42674310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).