4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide

C18H26N3O2+ — CID 3571977

IUPAC4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCCC1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H25N3O2/c22-17-5-3-14-21(17)16-8-6-15(7-9-16)18(23)19-10-4-13-20-11-1-2-12-20/h6-9H,1-5,10-14H2,(H,19,23)/p+1
InChIKeyYVGIOISXRODVEP-UHFFFAOYSA-O
MW316.42 g/mol
LogP0.61
Rot. Bonds6

About 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide

4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide (PubChem CID 3571977) has the molecular formula C18H26N3O2+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
PubChem CID3571977
Molecular FormulaC18H26N3O2+
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCCC1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H25N3O2/c22-17-5-3-14-21(17)16-8-6-15(7-9-16)18(23)19-10-4-13-20-11-1-2-12-20/h6-9H,1-5,10-14H2,(H,19,23)/p+1
InChIKeyYVGIOISXRODVEP-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

3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
CID 3561777
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
4-(2-oxopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)benzamide
CID 110416590
N-[2-(2-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 110619378
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 110312238
4-(2-oxopyrrolidin-1-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 51081174
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979334
4-(2-oxopyrrolidin-1-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55766617
N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9163432
4-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 2439556
N-[4-(4-fluorophenoxy)butyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 32644603

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The IUPAC name of 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide (CID 3571977) is 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The canonical SMILES for 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide is O=C(NCCC[NH+]1CCCC1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The InChIKey is YVGIOISXRODVEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O2/c22-17-5-3-14-21(17)16-8-6-15(7-9-16)18(23)19-10-4-13-20-11-1-2-12-20/h6-9H,1-5,10-14H2,(H,19,23)/p+1.
What are the key properties of 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
4-(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 4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide is sourced from PubChem (CID 3571977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).