2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid

C16H22N2O3 — CID 104548603

IUPAC2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
SMILESCC1CCN(C(=O)N(C)CCc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-12-7-10-18(11-12)16(21)17(2)9-8-13-5-3-4-6-14(13)15(19)20/h3-6,12H,7-11H2,1-2H3,(H,19,20)
InChIKeyNGLSEDOVMZJAAI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.32
Rot. Bonds4

About 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid

2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid (PubChem CID 104548603) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
PubChem CID104548603
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
SMILESCC1CCN(C(=O)N(C)CCc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-12-7-10-18(11-12)16(21)17(2)9-8-13-5-3-4-6-14(13)15(19)20/h3-6,12H,7-11H2,1-2H3,(H,19,20)
InChIKeyNGLSEDOVMZJAAI-UHFFFAOYSA-N
XLogP2.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid
CID 104547047
2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547116
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
CID 104546867
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
N,4-dimethyl-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 116654477
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid (CID 104548603) is 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid is CC1CCN(C(=O)N(C)CCc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is NGLSEDOVMZJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-7-10-18(11-12)16(21)17(2)9-8-13-5-3-4-6-14(13)15(19)20/h3-6,12H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid?
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).