[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C23H24N2O3 — CID 18226718

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)N(C)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H24N2O3/c1-16-15-21(17(2)25(16)20-13-9-6-10-14-20)23(27)28-18(3)22(26)24(4)19-11-7-5-8-12-19/h5-15,18H,1-4H3
InChIKeyICTAIMZDRNXVOL-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.30
Rot. Bonds5

About [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 18226718) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID18226718
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)N(C)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H24N2O3/c1-16-15-21(17(2)25(16)20-13-9-6-10-14-20)23(27)28-18(3)22(26)24(4)19-11-7-5-8-12-19/h5-15,18H,1-4H3
InChIKeyICTAIMZDRNXVOL-UHFFFAOYSA-N
XLogP4.30
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate
CID 94828693
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 26809475
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2530771
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820514
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate
CID 7752626

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 18226718) is [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OC(C)C(=O)N(C)c2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is ICTAIMZDRNXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16-15-21(17(2)25(16)20-13-9-6-10-14-20)23(27)28-18(3)22(26)24(4)19-11-7-5-8-12-19/h5-15,18H,1-4H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 18226718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).