3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide

C18H26N3O2+ — CID 3561777

IUPAC3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCCC1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C18H25N3O2/c22-17-8-4-13-21(17)16-7-3-6-15(14-16)18(23)19-9-5-12-20-10-1-2-11-20/h3,6-7,14H,1-2,4-5,8-13H2,(H,19,23)/p+1
InChIKeyDJJZXCFGYUQBPP-UHFFFAOYSA-O
MW316.42 g/mol
LogP0.61
Rot. Bonds6

About 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide

3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide (PubChem CID 3561777) has the molecular formula C18H26N3O2+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
PubChem CID3561777
Molecular FormulaC18H26N3O2+
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCCC1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C18H25N3O2/c22-17-8-4-13-21(17)16-7-3-6-15(14-16)18(23)19-9-5-12-20-10-1-2-11-20/h3,6-7,14H,1-2,4-5,8-13H2,(H,19,23)/p+1
InChIKeyDJJZXCFGYUQBPP-UHFFFAOYSA-O
XLogP0.61
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
CID 3571977
N-[3-(dimethylamino)propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 93174646
N-(2-benzamidoethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110309392
N-(2-hydroxyethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 78816876
3-(2-oxopyrrolidin-1-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86928853
N-[2-(4-aminophenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 119548405
N-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55908681
N-[2-(N-methylanilino)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 94476724
N-(3-aminobutyl)-3-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 119496776
3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-N-propylbenzamide
CID 55705699
3-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3244167
3-(2-oxopyrrolidin-1-yl)-N-[2-(phenylsulfamoyl)ethyl]benzamide
CID 110615723

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The IUPAC name of 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide (CID 3561777) is 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide.
What is the SMILES notation for 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The canonical SMILES for 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide is O=C(NCCC[NH+]1CCCC1)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The InChIKey is DJJZXCFGYUQBPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O2/c22-17-8-4-13-21(17)16-7-3-6-15(14-16)18(23)19-9-5-12-20-10-1-2-11-20/h3,6-7,14H,1-2,4-5,8-13H2,(H,19,23)/p+1.
What are the key properties of 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide has a molecular weight of 316.42 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide is sourced from PubChem (CID 3561777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).