3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid

C16H20N2O4 — CID 122033997

IUPAC3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid
SMILESCCCN(Cc1cccc(C(=O)O)c1)C1CC(=O)N(C)C1=O
InChIInChI=1S/C16H20N2O4/c1-3-7-18(13-9-14(19)17(2)15(13)20)10-11-5-4-6-12(8-11)16(21)22/h4-6,8,13H,3,7,9-10H2,1-2H3,(H,21,22)
InChIKeyPSYBREKNIXQODJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.35
Rot. Bonds6

About 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid

3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid (PubChem CID 122033997) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid
PubChem CID122033997
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid
SMILESCCCN(Cc1cccc(C(=O)O)c1)C1CC(=O)N(C)C1=O
InChIInChI=1S/C16H20N2O4/c1-3-7-18(13-9-14(19)17(2)15(13)20)10-11-5-4-6-12(8-11)16(21)22/h4-6,8,13H,3,7,9-10H2,1-2H3,(H,21,22)
InChIKeyPSYBREKNIXQODJ-UHFFFAOYSA-N
XLogP1.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
CID 122034203
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
CID 82327896
3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid
CID 63794241
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
1,1-dimethyl-3-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-propylurea
CID 100744528
3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
CID 136550505
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[[piperidin-4-yl(propyl)amino]methyl]benzamide;hydrochloride
CID 119933024
3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
CID 122029039

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid (CID 122033997) is 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid is CCCN(Cc1cccc(C(=O)O)c1)C1CC(=O)N(C)C1=O.
What is the InChIKey of 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid?
The InChIKey is PSYBREKNIXQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-7-18(13-9-14(19)17(2)15(13)20)10-11-5-4-6-12(8-11)16(21)22/h4-6,8,13H,3,7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid?
3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid is sourced from PubChem (CID 122033997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).