1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide

C21H27N3O3 — CID 13277578

IUPAC1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C21H27N3O3/c25-21(19-8-5-13-24(26)17-19)22-10-6-14-27-20-9-4-7-18(15-20)16-23-11-2-1-3-12-23/h4-5,7-9,13,15,17H,1-3,6,10-12,14,16H2,(H,22,25)
InChIKeyCZQHDHHVSNQURZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.50
Rot. Bonds8

About 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide

1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide (PubChem CID 13277578) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
PubChem CID13277578
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C21H27N3O3/c25-21(19-8-5-13-24(26)17-19)22-10-6-14-27-20-9-4-7-18(15-20)16-23-11-2-1-3-12-23/h4-5,7-9,13,15,17H,1-3,6,10-12,14,16H2,(H,22,25)
InChIKeyCZQHDHHVSNQURZ-UHFFFAOYSA-N
XLogP2.50
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 70512568
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
3-(2-hydroxyethylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 20567188
2-[(4-fluorophenyl)sulfonylamino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 45035731

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide (CID 13277578) is 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide is O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide?
The InChIKey is CZQHDHHVSNQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-21(19-8-5-13-24(26)17-19)22-10-6-14-27-20-9-4-7-18(15-20)16-23-11-2-1-3-12-23/h4-5,7-9,13,15,17H,1-3,6,10-12,14,16H2,(H,22,25).
What are the key properties of 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide?
1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 13277578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).