[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C16H18N2O3 — CID 7284608

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cccn2C)c1C
InChIInChI=1S/C16H18N2O3/c1-11-6-4-7-13(12(11)2)17-15(19)10-21-16(20)14-8-5-9-18(14)3/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyOYGSMNKZPYJZKK-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.44
Rot. Bonds4

About [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284608) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7284608
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cccn2C)c1C
InChIInChI=1S/C16H18N2O3/c1-11-6-4-7-13(12(11)2)17-15(19)10-21-16(20)14-8-5-9-18(14)3/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyOYGSMNKZPYJZKK-UHFFFAOYSA-N
XLogP2.44
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554474
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629282
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8740721
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284489
[2-(2-chloro-5-methoxycarbonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 17422571
[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284646
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 2629196
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284641

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7284608) is [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1cccc(NC(=O)COC(=O)c2cccn2C)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is OYGSMNKZPYJZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-6-4-7-13(12(11)2)17-15(19)10-21-16(20)14-8-5-9-18(14)3/h4-9H,10H2,1-3H3,(H,17,19).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).