[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H21ClN2O4 — CID 4885331

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H21ClN2O4/c1-11-17(13(3)23)12(2)22-18(11)19(25)26-10-16(24)21-9-8-14-4-6-15(20)7-5-14/h4-7,22H,8-10H2,1-3H3,(H,21,24)
InChIKeyIZRNYGIXXBCSOV-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.00
Rot. Bonds7

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4885331) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4885331
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H21ClN2O4/c1-11-17(13(3)23)12(2)22-18(11)19(25)26-10-16(24)21-9-8-14-4-6-15(20)7-5-14/h4-7,22H,8-10H2,1-3H3,(H,21,24)
InChIKeyIZRNYGIXXBCSOV-UHFFFAOYSA-N
XLogP3.00
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4885331) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1C.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is IZRNYGIXXBCSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-11-17(13(3)23)12(2)22-18(11)19(25)26-10-16(24)21-9-8-14-4-6-15(20)7-5-14/h4-7,22H,8-10H2,1-3H3,(H,21,24).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4885331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).