N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C21H32N3O2+ — CID 9473518

IUPACN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H31N3O2/c1-17-6-2-3-13-23(17)15-5-12-22-21(26)19-10-8-18(9-11-19)16-24-14-4-7-20(24)25/h8-11,17H,2-7,12-16H2,1H3,(H,22,26)/p+1/t17-/m0/s1
InChIKeyOLSIDGMDVHXMFK-KRWDZBQOSA-O
MW358.51 g/mol
LogP1.39
Rot. Bonds7

About N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 9473518) has the molecular formula C21H32N3O2+ and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID9473518
Molecular FormulaC21H32N3O2+
Molecular Weight358.51 g/mol
Exact Mass358.25
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H31N3O2/c1-17-6-2-3-13-23(17)15-5-12-22-21(26)19-10-8-18(9-11-19)16-24-14-4-7-20(24)25/h8-11,17H,2-7,12-16H2,1H3,(H,22,26)/p+1/t17-/m0/s1
InChIKeyOLSIDGMDVHXMFK-KRWDZBQOSA-O
XLogP1.39
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 51.39
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

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide
CID 9473052
N-[3-(dimethylamino)propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 43910375
N-(3-methoxypropyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 32686719
4-[(2-oxopyrrolidin-1-yl)methyl]-N-propylbenzamide
CID 32745199
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 86944964
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9472912
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9472910
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(4-phenoxybutyl)benzamide
CID 47013997
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]acetic acid
CID 119137095
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 51195842
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
N,N-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94870727

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 9473518) is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is C[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is OLSIDGMDVHXMFK-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H31N3O2/c1-17-6-2-3-13-23(17)15-5-12-22-21(26)19-10-8-18(9-11-19)16-24-14-4-7-20(24)25/h8-11,17H,2-7,12-16H2,1H3,(H,22,26)/p+1/t17-/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 358.51 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 9473518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).