ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

C21H21N3O4 — CID 3444728

IUPACethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)C=C(Nc2ccc(C(N)=O)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-3-28-20(27)21(2)13-17(19(26)24(21)16-7-5-4-6-8-16)23-15-11-9-14(10-12-15)18(22)25/h4-13,23H,3H2,1-2H3,(H2,22,25)
InChIKeyXKCQOWQOHZLNMQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (PubChem CID 3444728) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
PubChem CID3444728
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)C=C(Nc2ccc(C(N)=O)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-3-28-20(27)21(2)13-17(19(26)24(21)16-7-5-4-6-8-16)23-15-11-9-14(10-12-15)18(22)25/h4-13,23H,3H2,1-2H3,(H2,22,25)
InChIKeyXKCQOWQOHZLNMQ-UHFFFAOYSA-N
XLogP2.45
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (CID 3444728) is ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is CCOC(=O)C1(C)C=C(Nc2ccc(C(N)=O)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The InChIKey is XKCQOWQOHZLNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-28-20(27)21(2)13-17(19(26)24(21)16-7-5-4-6-8-16)23-15-11-9-14(10-12-15)18(22)25/h4-13,23H,3H2,1-2H3,(H2,22,25).
What are the key properties of ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 3444728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).