[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C19H21N3O6 — CID 36822186

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1
InChIInChI=1S/C19H21N3O6/c1-13(23)20-9-3-4-14-5-7-15(8-6-14)18(24)12-28-19(25)17-10-16(22(26)27)11-21(17)2/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,20,23)
InChIKeyVGCOACOMAJTPPS-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.04
Rot. Bonds9

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 36822186) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID36822186
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1
InChIInChI=1S/C19H21N3O6/c1-13(23)20-9-3-4-14-5-7-15(8-6-14)18(24)12-28-19(25)17-10-16(22(26)27)11-21(17)2/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,20,23)
InChIKeyVGCOACOMAJTPPS-UHFFFAOYSA-N
XLogP2.04
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide
CID 7489071
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 36822186) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is VGCOACOMAJTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-13(23)20-9-3-4-14-5-7-15(8-6-14)18(24)12-28-19(25)17-10-16(22(26)27)11-21(17)2/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,20,23).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 36822186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).