1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

C18H34N3O2+ — CID 4277124

IUPAC1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NCCC[NH+]2CCC(C)CC2)CC1=O
InChIInChI=1S/C18H33N3O2/c1-3-4-10-21-14-16(13-17(21)22)18(23)19-8-5-9-20-11-6-15(2)7-12-20/h15-16H,3-14H2,1-2H3,(H,19,23)/p+1
InChIKeyBQUMCWVWOFBNPA-UHFFFAOYSA-O
MW324.49 g/mol
LogP0.46
Rot. Bonds8

About 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 4277124) has the molecular formula C18H34N3O2+ and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID4277124
Molecular FormulaC18H34N3O2+
Molecular Weight324.49 g/mol
Exact Mass324.26
IUPAC Name1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NCCC[NH+]2CCC(C)CC2)CC1=O
InChIInChI=1S/C18H33N3O2/c1-3-4-10-21-14-16(13-17(21)22)18(23)19-8-5-9-20-11-6-15(2)7-12-20/h15-16H,3-14H2,1-2H3,(H,19,23)/p+1
InChIKeyBQUMCWVWOFBNPA-UHFFFAOYSA-O
XLogP0.46
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 50.46
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,1-dibutyl-5-oxopyrrolidine-3-carboxamide
CID 17082476
N,1-didodecyl-5-oxopyrrolidine-3-carboxamide
CID 66680655
(3S)-1-butyl-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9399516
(3R)-1-butyl-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 9397964
N-butyl-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108787285
methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9398138
5-oxo-N-pentyl-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185311
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182004
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515
(3S)-N-[(2R)-butan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398572
N-(2-methoxyethyl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182494
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 4277124) is 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)NCCC[NH+]2CCC(C)CC2)CC1=O.
What is the InChIKey of 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BQUMCWVWOFBNPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33N3O2/c1-3-4-10-21-14-16(13-17(21)22)18(23)19-8-5-9-20-11-6-15(2)7-12-20/h15-16H,3-14H2,1-2H3,(H,19,23)/p+1.
What are the key properties of 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 324.49 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4277124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).