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

C18H22N2O4 — CID 53095874

IUPAC2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccccc1CNC(=O)Cc1c(C(=O)O)c(C)cn1C
InChIInChI=1S/C18H22N2O4/c1-4-24-15-8-6-5-7-13(15)10-19-16(21)9-14-17(18(22)23)12(2)11-20(14)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyNOVABRHDNXYRIS-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.29
Rot. Bonds7

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

2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 53095874) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID53095874
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccccc1CNC(=O)Cc1c(C(=O)O)c(C)cn1C
InChIInChI=1S/C18H22N2O4/c1-4-24-15-8-6-5-7-13(15)10-19-16(21)9-14-17(18(22)23)12(2)11-20(14)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyNOVABRHDNXYRIS-UHFFFAOYSA-N
XLogP2.29
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095849
2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53043111
N-[(2-ethoxyphenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 46778184
4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133691
2-amino-N-[(2-ethoxyphenyl)methyl]acetamide;hydrochloride
CID 119279613
3-amino-N-[(2-ethoxyphenyl)methyl]propanamide
CID 82677450
3-[[2-(2-ethoxyphenyl)acetyl]amino]propanoic acid
CID 68548212
N-[(2-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 38009470
3-amino-N-[(2-ethoxyphenyl)methyl]butanamide;hydrochloride
CID 119705310
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
N-[(2-ethoxyphenyl)methyl]-3-methoxy-4-methylbenzamide
CID 60565957
N-[(2-ethoxyphenyl)methyl]-2,5-dimethyl-4-oxothieno[3,2-c]pyridine-3-carboxamide
CID 87051481

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (CID 53095874) is 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is CCOc1ccccc1CNC(=O)Cc1c(C(=O)O)c(C)cn1C.
What is the InChIKey of 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is NOVABRHDNXYRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-15-8-6-5-7-13(15)10-19-16(21)9-14-17(18(22)23)12(2)11-20(14)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53095874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).