4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid

C19H21N3O3 — CID 122020132

IUPAC4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CN(C(=O)NCc2ccc(C(=O)O)cc2)C1c1cccnc1
InChIInChI=1S/C19H21N3O3/c1-19(2)12-22(16(19)15-4-3-9-20-11-15)18(25)21-10-13-5-7-14(8-6-13)17(23)24/h3-9,11,16H,10,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyXPYSEJNUDQIUEB-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.07
Rot. Bonds4

About 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid

4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122020132) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122020132
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CN(C(=O)NCc2ccc(C(=O)O)cc2)C1c1cccnc1
InChIInChI=1S/C19H21N3O3/c1-19(2)12-22(16(19)15-4-3-9-20-11-15)18(25)21-10-13-5-7-14(8-6-13)17(23)24/h3-9,11,16H,10,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyXPYSEJNUDQIUEB-UHFFFAOYSA-N
XLogP3.07
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

2-cyclobutyl-1-(3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl)-2-hydroxyethanone
CID 128591604
4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122021125
3,3-dimethyl-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-2-pyridin-3-ylazetidine-1-carboxamide
CID 136582189
4-[[[(3R)-3-phenylmorpholine-4-carbonyl]amino]methyl]benzoic acid
CID 129468648
(3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
CID 166268676
4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
CID 122021129
4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122015385
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
2,2-dimethyl-N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 120729451
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-3,3-dimethyl-2-phenylazetidine-1-carboxamide
CID 138994834
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid (CID 122020132) is 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid is CC1(C)CN(C(=O)NCc2ccc(C(=O)O)cc2)C1c1cccnc1.
What is the InChIKey of 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is XPYSEJNUDQIUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2)12-22(16(19)15-4-3-9-20-11-15)18(25)21-10-13-5-7-14(8-6-13)17(23)24/h3-9,11,16H,10,12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid?
4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122020132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).