4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide

C16H21N3O3 — CID 119431505

IUPAC4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H21N3O3/c1-17-9-2-10-18-16(22)13-5-3-12(4-6-13)11-19-14(20)7-8-15(19)21/h3-6,17H,2,7-11H2,1H3,(H,18,22)
InChIKeyXIRJIXURHFDYCH-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.67
Rot. Bonds7

About 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide

4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide (PubChem CID 119431505) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide
PubChem CID119431505
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H21N3O3/c1-17-9-2-10-18-16(22)13-5-3-12(4-6-13)11-19-14(20)7-8-15(19)21/h3-6,17H,2,7-11H2,1H3,(H,18,22)
InChIKeyXIRJIXURHFDYCH-UHFFFAOYSA-N
XLogP0.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide?
The IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide (CID 119431505) is 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide?
The canonical SMILES for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide is CNCCCNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide?
The InChIKey is XIRJIXURHFDYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-17-9-2-10-18-16(22)13-5-3-12(4-6-13)11-19-14(20)7-8-15(19)21/h3-6,17H,2,7-11H2,1H3,(H,18,22).
What are the key properties of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide?
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide has a molecular weight of 303.36 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide is sourced from PubChem (CID 119431505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).