[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H24N2O4 — CID 2120202

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCCc2ccccc2)c1C
InChIInChI=1S/C20H24N2O4/c1-13-18(15(3)23)14(2)22-19(13)20(25)26-12-17(24)21-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,22H,7,10-12H2,1-3H3,(H,21,24)
InChIKeySHBBCUZSWNGKAO-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.74
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2120202) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2120202
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCCc2ccccc2)c1C
InChIInChI=1S/C20H24N2O4/c1-13-18(15(3)23)14(2)22-19(13)20(25)26-12-17(24)21-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,22H,7,10-12H2,1-3H3,(H,21,24)
InChIKeySHBBCUZSWNGKAO-UHFFFAOYSA-N
XLogP2.74
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2120202) is [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCCc2ccccc2)c1C.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SHBBCUZSWNGKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-18(15(3)23)14(2)22-19(13)20(25)26-12-17(24)21-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,22H,7,10-12H2,1-3H3,(H,21,24).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2120202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).