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

C19H21ClN2O4 — CID 4790673

IUPAC[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)c2cccc(Cl)c2)c1C
InChIInChI=1S/C19H21ClN2O4/c1-10-17(13(4)23)12(3)22-18(10)19(25)26-9-16(24)21-11(2)14-6-5-7-15(20)8-14/h5-8,11,22H,9H2,1-4H3,(H,21,24)
InChIKeyFVBCEIFNSZDJSZ-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.52
Rot. Bonds6

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

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4790673) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4790673
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)c2cccc(Cl)c2)c1C
InChIInChI=1S/C19H21ClN2O4/c1-10-17(13(4)23)12(3)22-18(10)19(25)26-9-16(24)21-11(2)14-6-5-7-15(20)8-14/h5-8,11,22H,9H2,1-4H3,(H,21,24)
InChIKeyFVBCEIFNSZDJSZ-UHFFFAOYSA-N
XLogP3.52
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278574
4-O-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198841
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500450
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500565
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
4-O-ethyl 2-O-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508479
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579412
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725552

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4790673) is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)c2cccc(Cl)c2)c1C.
What is the InChIKey of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FVBCEIFNSZDJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-10-17(13(4)23)12(3)22-18(10)19(25)26-9-16(24)21-11(2)14-6-5-7-15(20)8-14/h5-8,11,22H,9H2,1-4H3,(H,21,24).
What are the key properties of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4790673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).