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

C19H24N2O3 — CID 53090607

IUPACethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O3/c1-5-24-19(23)18-13(3)16(20-14(18)4)10-11-17(22)21-15-8-6-12(2)7-9-15/h6-9,20H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyHYSUSWIDUAIDRL-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.69
Rot. Bonds6

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

ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate (PubChem CID 53090607) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
PubChem CID53090607
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O3/c1-5-24-19(23)18-13(3)16(20-14(18)4)10-11-17(22)21-15-8-6-12(2)7-9-15/h6-9,20H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyHYSUSWIDUAIDRL-UHFFFAOYSA-N
XLogP3.69
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090557
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090612
ethyl 2,4-dimethyl-5-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135574163
ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53008695
ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53090629
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
diethyl 3-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrrole-2,4-dicarboxylate
CID 10089768
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 959507
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate (CID 53090607) is ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HYSUSWIDUAIDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-5-24-19(23)18-13(3)16(20-14(18)4)10-11-17(22)21-15-8-6-12(2)7-9-15/h6-9,20H,5,10-11H2,1-4H3,(H,21,22).
What are the key properties of ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53090607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).