1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide

C15H21N3O3 — CID 134025902

IUPAC1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H21N3O3/c19-14-5-2-1-3-9-17(14)10-4-8-16-15(20)13-6-11-18(21)12-7-13/h6-7,11-12H,1-5,8-10H2,(H,16,20)
InChIKeyTWKZAJFMWKKRHK-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.84
Rot. Bonds5

About 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide

1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide (PubChem CID 134025902) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
PubChem CID134025902
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H21N3O3/c19-14-5-2-1-3-9-17(14)10-4-8-16-15(20)13-6-11-18(21)12-7-13/h6-7,11-12H,1-5,8-10H2,(H,16,20)
InChIKeyTWKZAJFMWKKRHK-UHFFFAOYSA-N
XLogP0.84
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
CID 154835150
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 134046699
4-methylsulfinyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 86983246
N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide
CID 99171268
2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055052
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide (CID 134025902) is 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide is O=C(NCCCN1CCCCCC1=O)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide?
The InChIKey is TWKZAJFMWKKRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14-5-2-1-3-9-17(14)10-4-8-16-15(20)13-6-11-18(21)12-7-13/h6-7,11-12H,1-5,8-10H2,(H,16,20).
What are the key properties of 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide?
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 134025902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).