ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate

C16H20N2O2 — CID 66397344

IUPACethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccn(CC)c1
InChIInChI=1S/C16H20N2O2/c1-3-18-10-9-13(12-18)11-17-15-8-6-5-7-14(15)16(19)20-4-2/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyAGKUEJDWNUGOMC-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate

ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate (PubChem CID 66397344) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
PubChem CID66397344
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccn(CC)c1
InChIInChI=1S/C16H20N2O2/c1-3-18-10-9-13(12-18)11-17-15-8-6-5-7-14(15)16(19)20-4-2/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyAGKUEJDWNUGOMC-UHFFFAOYSA-N
XLogP3.30
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66398304
ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410244
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63045017
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
ethyl 2-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43663374
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326977
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81413023
ethyl 2-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzoate
CID 108997359

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate (CID 66397344) is ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate is CCOC(=O)c1ccccc1NCc1ccn(CC)c1.
What is the InChIKey of ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate?
The InChIKey is AGKUEJDWNUGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-18-10-9-13(12-18)11-17-15-8-6-5-7-14(15)16(19)20-4-2/h5-10,12,17H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate?
ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate has a molecular weight of 272.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate is sourced from PubChem (CID 66397344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).