2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid

C23H22N2O4 — CID 54559909

IUPAC2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)c1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIInChI=1S/C23H22N2O4/c1-24(15-16-6-4-3-5-7-16)23(29)18-10-8-17(9-11-18)22(28)20-13-12-19(25(20)2)14-21(26)27/h3-13H,14-15H2,1-2H3,(H,26,27)
InChIKeyZPUPLYZTZQTPSZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.16
Rot. Bonds7

About 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid

2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid (PubChem CID 54559909) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid
PubChem CID54559909
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)c1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIInChI=1S/C23H22N2O4/c1-24(15-16-6-4-3-5-7-16)23(29)18-10-8-17(9-11-18)22(28)20-13-12-19(25(20)2)14-21(26)27/h3-13H,14-15H2,1-2H3,(H,26,27)
InChIKeyZPUPLYZTZQTPSZ-UHFFFAOYSA-N
XLogP3.16
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
N-benzyl-N-methylpyridine-4-carboxamide
CID 7038821
N-benzyl-N-methyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046086
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
N-benzyl-2-(4-bromobenzoyl)-N-methylbenzamide
CID 25465829
N-benzyl-4-[ethylsulfonyl(methyl)amino]-N-methylbenzamide
CID 8991375
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
2-[(4-benzoylbenzoyl)-methylamino]acetic acid
CID 175926821
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26912749

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid (CID 54559909) is 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid is CN(Cc1ccccc1)C(=O)c1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.
What is the InChIKey of 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The InChIKey is ZPUPLYZTZQTPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-24(15-16-6-4-3-5-7-16)23(29)18-10-8-17(9-11-18)22(28)20-13-12-19(25(20)2)14-21(26)27/h3-13H,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid has a molecular weight of 390.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 54559909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).