3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid

C19H20N2O3 — CID 146134371

IUPAC3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(CN3CCCC3)c2)c1
InChIInChI=1S/C19H20N2O3/c22-18(20-17-8-4-7-16(12-17)19(23)24)15-6-3-5-14(11-15)13-21-9-1-2-10-21/h3-8,11-12H,1-2,9-10,13H2,(H,20,22)(H,23,24)
InChIKeyDUNHYPSLIHIFGV-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.23
Rot. Bonds5

About 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid

3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid (PubChem CID 146134371) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
PubChem CID146134371
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(CN3CCCC3)c2)c1
InChIInChI=1S/C19H20N2O3/c22-18(20-17-8-4-7-16(12-17)19(23)24)15-6-3-5-14(11-15)13-21-9-1-2-10-21/h3-8,11-12H,1-2,9-10,13H2,(H,20,22)(H,23,24)
InChIKeyDUNHYPSLIHIFGV-UHFFFAOYSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
N-[3-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55851171
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
N-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoxaline-6-carboxamide
CID 131906528
3-[(4-benzoylpiperidin-1-yl)methyl]-N-phenylbenzamide
CID 60523650
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666
3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281808
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid (CID 146134371) is 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cccc(CN3CCCC3)c2)c1.
What is the InChIKey of 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid?
The InChIKey is DUNHYPSLIHIFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(20-17-8-4-7-16(12-17)19(23)24)15-6-3-5-14(11-15)13-21-9-1-2-10-21/h3-8,11-12H,1-2,9-10,13H2,(H,20,22)(H,23,24).
What are the key properties of 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid?
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 146134371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).