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

C16H22N2O3 — CID 104548275

IUPAC2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)C1(C)CCCN1
InChIInChI=1S/C16H22N2O3/c1-16(9-5-10-17-16)15(21)18(2)11-8-12-6-3-4-7-13(12)14(19)20/h3-4,6-7,17H,5,8-11H2,1-2H3,(H,19,20)
InChIKeyVDVSURJIHNAUBI-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.53
Rot. Bonds5

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

2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 104548275) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID104548275
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)C1(C)CCCN1
InChIInChI=1S/C16H22N2O3/c1-16(9-5-10-17-16)15(21)18(2)11-8-12-6-3-4-7-13(12)14(19)20/h3-4,6-7,17H,5,8-11H2,1-2H3,(H,19,20)
InChIKeyVDVSURJIHNAUBI-UHFFFAOYSA-N
XLogP1.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
N,2-dimethyl-N-[3-(methylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 103822189
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
N-(5-hydroxypentyl)-N,2-dimethylpiperidine-2-carboxamide
CID 107199154
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
N,2-dimethyl-N-(thiophen-2-ylmethyl)piperidine-2-carboxamide
CID 113368557
1-(2-methylpyrrolidin-2-yl)-2-naphthalen-1-ylethanone
CID 116580409
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603
2-[2-[methyl(morpholine-2-carbonyl)amino]ethyl]benzoic acid
CID 104548311
2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid
CID 104548618

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid (CID 104548275) is 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)C1(C)CCCN1.
What is the InChIKey of 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is VDVSURJIHNAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(9-5-10-17-16)15(21)18(2)11-8-12-6-3-4-7-13(12)14(19)20/h3-4,6-7,17H,5,8-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(2-methylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).