ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H24N2O4 — CID 706690

IUPACethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(NCc2c(C)[nH]c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C19H24N2O4/c1-5-24-18(22)14-7-9-15(10-8-14)20-11-16-12(3)17(21-13(16)4)19(23)25-6-2/h7-10,20-21H,5-6,11H2,1-4H3
InChIKeyMNKBPFLCLCXRLW-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.60
Rot. Bonds7

About ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 706690) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID706690
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(NCc2c(C)[nH]c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C19H24N2O4/c1-5-24-18(22)14-7-9-15(10-8-14)20-11-16-12(3)17(21-13(16)4)19(23)25-6-2/h7-10,20-21H,5-6,11H2,1-4H3
InChIKeyMNKBPFLCLCXRLW-UHFFFAOYSA-N
XLogP3.60
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 706690) is ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(NCc2c(C)[nH]c(C(=O)OCC)c2C)cc1.
What is the InChIKey of ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MNKBPFLCLCXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-5-24-18(22)14-7-9-15(10-8-14)20-11-16-12(3)17(21-13(16)4)19(23)25-6-2/h7-10,20-21H,5-6,11H2,1-4H3.
What are the key properties of ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxycarbonylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 706690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).