methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate

C16H20N2O3 — CID 79406150

IUPACmethyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c(OC)c2C)[nH]1
InChIInChI=1S/C16H20N2O3/c1-10-5-7-13(11(2)15(10)20-3)17-9-12-6-8-14(18-12)16(19)21-4/h5-8,17-18H,9H2,1-4H3
InChIKeyPYCPMLPGFOVZLO-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.04
Rot. Bonds5

About methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79406150) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79406150
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c(OC)c2C)[nH]1
InChIInChI=1S/C16H20N2O3/c1-10-5-7-13(11(2)15(10)20-3)17-9-12-6-8-14(18-12)16(19)21-4/h5-8,17-18H,9H2,1-4H3
InChIKeyPYCPMLPGFOVZLO-UHFFFAOYSA-N
XLogP3.04
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate (CID 79406150) is methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc(C)c(OC)c2C)[nH]1.
What is the InChIKey of methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is PYCPMLPGFOVZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-5-7-13(11(2)15(10)20-3)17-9-12-6-8-14(18-12)16(19)21-4/h5-8,17-18H,9H2,1-4H3.
What are the key properties of methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79406150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).