ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate

C16H18N2O3 — CID 57435164

IUPACethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O3/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14/h4-10,17H,3,11H2,1-2H3
InChIKeyNNJITEQMOLZDHV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate

ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 57435164) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID57435164
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O3/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14/h4-10,17H,3,11H2,1-2H3
InChIKeyNNJITEQMOLZDHV-UHFFFAOYSA-N
XLogP2.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Kdm5-C70
CID 90094283
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl pyrrole-2-carboxylate
CID 136930
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2411157
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2412097
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9114293
ethyl 4-({[4-(ethoxycarbonyl)phenyl]amino}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 706690
Pyridinium, 1-[2-[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]ethyl]-3-carboxy-, inner salt
CID 10472336
Brachystemidine A
CID 10892118
Methyl 4-methylpyrrole-2-carboxylate
CID 205982

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate (CID 57435164) is ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1.
What is the InChIKey of ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NNJITEQMOLZDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14/h4-10,17H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate?
ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 57435164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).