[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C21H20N2O3 — CID 7284631

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-23-14-8-13-18(23)21(25)26-15-19(24)22-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H,22,24)
InChIKeyISXJWUWUFFYBMQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.09
Rot. Bonds6

About [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284631) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7284631
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-23-14-8-13-18(23)21(25)26-15-19(24)22-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H,22,24)
InChIKeyISXJWUWUFFYBMQ-UHFFFAOYSA-N
XLogP3.09
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647715
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7228986
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284674
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554365
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 24590070
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-(benzhydrylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834182
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
[2-(N-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 55307547
[2-(benzhydrylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519942

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7284631) is [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is ISXJWUWUFFYBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-23-14-8-13-18(23)21(25)26-15-19(24)22-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H,22,24).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).