2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

C17H20N2O4 — CID 53095849

IUPAC2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccccc1CNC(=O)Cc1c(C(=O)O)c(C)cn1C
InChIInChI=1S/C17H20N2O4/c1-11-10-19(2)13(16(11)17(21)22)8-15(20)18-9-12-6-4-5-7-14(12)23-3/h4-7,10H,8-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyVMOYKMXVQSKNRC-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 53095849) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID53095849
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccccc1CNC(=O)Cc1c(C(=O)O)c(C)cn1C
InChIInChI=1S/C17H20N2O4/c1-11-10-19(2)13(16(11)17(21)22)8-15(20)18-9-12-6-4-5-7-14(12)23-3/h4-7,10H,8-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyVMOYKMXVQSKNRC-UHFFFAOYSA-N
XLogP1.90
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095874
2-[(2-methoxyphenyl)methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 108996645
2-anilino-N-[(2-methoxyphenyl)methyl]acetamide
CID 60646954
N-[(2-methoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762648
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780829
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
2-(1,2-dimethylindol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110768838
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
2-(tert-butylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 78907392
N-[(2-methoxyphenyl)methyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978023

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (CID 53095849) is 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is COc1ccccc1CNC(=O)Cc1c(C(=O)O)c(C)cn1C.
What is the InChIKey of 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is VMOYKMXVQSKNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-10-19(2)13(16(11)17(21)22)8-15(20)18-9-12-6-4-5-7-14(12)23-3/h4-7,10H,8-9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53095849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).