3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid

C18H24N4O4 — CID 146213122

IUPAC3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid
SMILESCC(=O)N(c1cccc(C(=O)NC2CN(C)C2)c1)C1CCN(C(=O)O)C1
InChIInChI=1S/C18H24N4O4/c1-12(23)22(16-6-7-21(11-16)18(25)26)15-5-3-4-13(8-15)17(24)19-14-9-20(2)10-14/h3-5,8,14,16H,6-7,9-11H2,1-2H3,(H,19,24)(H,25,26)
InChIKeyBCIXXELYSWNORC-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.84
Rot. Bonds4

About 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid

3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid (PubChem CID 146213122) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid
PubChem CID146213122
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid
SMILESCC(=O)N(c1cccc(C(=O)NC2CN(C)C2)c1)C1CCN(C(=O)O)C1
InChIInChI=1S/C18H24N4O4/c1-12(23)22(16-6-7-21(11-16)18(25)26)15-5-3-4-13(8-15)17(24)19-14-9-20(2)10-14/h3-5,8,14,16H,6-7,9-11H2,1-2H3,(H,19,24)(H,25,26)
InChIKeyBCIXXELYSWNORC-UHFFFAOYSA-N
XLogP0.84
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylate
CID 153353376
3-(dimethylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47375158
3-[acetyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 146197469
3-[acetyl-(1-formylpiperidin-4-yl)amino]-N-(azetidin-3-yl)benzamide;2-methoxy-2-methylpropane
CID 163257508
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
3-(dimethylamino)-N-[(3R)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 96997991
N-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 527022
3-(dimethylamino)-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]benzamide
CID 110822294
3-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819666
N-cyclopentyl-3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]benzamide
CID 97194696
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid (CID 146213122) is 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid is CC(=O)N(c1cccc(C(=O)NC2CN(C)C2)c1)C1CCN(C(=O)O)C1.
What is the InChIKey of 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid?
The InChIKey is BCIXXELYSWNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(23)22(16-6-7-21(11-16)18(25)26)15-5-3-4-13(8-15)17(24)19-14-9-20(2)10-14/h3-5,8,14,16H,6-7,9-11H2,1-2H3,(H,19,24)(H,25,26).
What are the key properties of 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid?
3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-3-[(1-methylazetidin-3-yl)carbamoyl]anilino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146213122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).