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

C16H18N2O4 — CID 4790479

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C16H18N2O4/c1-18-9-3-4-14(18)16(20)22-11-15(19)17-10-12-5-7-13(21-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,17,19)
InChIKeyPSEAPCQDPGRIRE-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.51
Rot. Bonds6

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

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4790479) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4790479
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C16H18N2O4/c1-18-9-3-4-14(18)16(20)22-11-15(19)17-10-12-5-7-13(21-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,17,19)
InChIKeyPSEAPCQDPGRIRE-UHFFFAOYSA-N
XLogP1.51
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4790479) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COc1ccc(CNC(=O)COC(=O)c2cccn2C)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is PSEAPCQDPGRIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-9-3-4-14(18)16(20)22-11-15(19)17-10-12-5-7-13(21-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,17,19).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4790479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).