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

C18H19ClN2O4 — CID 2597684

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H19ClN2O4/c1-10-16(12(3)22)11(2)21-17(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7,21H,8-9H2,1-3H3,(H,20,23)
InChIKeyKVBOQJAOYFGQJQ-UHFFFAOYSA-N
MW362.81 g/mol
LogP2.96
Rot. Bonds6

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2597684) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2597684
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H19ClN2O4/c1-10-16(12(3)22)11(2)21-17(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7,21H,8-9H2,1-3H3,(H,20,23)
InChIKeyKVBOQJAOYFGQJQ-UHFFFAOYSA-N
XLogP2.96
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
(3-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4791070
ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3548217
(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2092258
[2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2119587
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2122744
ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2392023
ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2417851
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448980
2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483222

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2597684) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KVBOQJAOYFGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-10-16(12(3)22)11(2)21-17(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7,21H,8-9H2,1-3H3,(H,20,23).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 362.81 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2597684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).