ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate

C20H28N2O3 — CID 102190363

IUPACethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)C(=O)N(C(C)C)C1CC
InChIInChI=1S/C20H28N2O3/c1-7-16-17(20(24)25-8-2)18(19(23)22(16)12(3)4)21-15-10-9-13(5)14(6)11-15/h9-12,16,21H,7-8H2,1-6H3
InChIKeySBRHXRDXTUZPBV-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.56
Rot. Bonds6

About ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate

ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate (PubChem CID 102190363) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
PubChem CID102190363
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)C(=O)N(C(C)C)C1CC
InChIInChI=1S/C20H28N2O3/c1-7-16-17(20(24)25-8-2)18(19(23)22(16)12(3)4)21-15-10-9-13(5)14(6)11-15/h9-12,16,21H,7-8H2,1-6H3
InChIKeySBRHXRDXTUZPBV-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate (CID 102190363) is ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(C)c(C)c2)C(=O)N(C(C)C)C1CC.
What is the InChIKey of ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The InChIKey is SBRHXRDXTUZPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-7-16-17(20(24)25-8-2)18(19(23)22(16)12(3)4)21-15-10-9-13(5)14(6)11-15/h9-12,16,21H,7-8H2,1-6H3.
What are the key properties of ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 102190363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).