[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C17H20N2O4 — CID 2409536

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C17H20N2O4/c1-19-11-3-4-15(19)17(21)23-12-16(20)18-10-9-13-5-7-14(22-2)8-6-13/h3-8,11H,9-10,12H2,1-2H3,(H,18,20)
InChIKeyCKMPMUXQYKAJKL-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.55
Rot. Bonds7

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2409536) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2409536
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C17H20N2O4/c1-19-11-3-4-15(19)17(21)23-12-16(20)18-10-9-13-5-7-14(22-2)8-6-13/h3-8,11H,9-10,12H2,1-2H3,(H,18,20)
InChIKeyCKMPMUXQYKAJKL-UHFFFAOYSA-N
XLogP1.55
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2409536) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2cccn2C)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is CKMPMUXQYKAJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19-11-3-4-15(19)17(21)23-12-16(20)18-10-9-13-5-7-14(22-2)8-6-13/h3-8,11H,9-10,12H2,1-2H3,(H,18,20).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2409536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).