N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

C18H20ClN3O2 — CID 10066168

IUPACN-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c19-15-4-3-5-16(12-15)20-18(23)13-21-10-7-14(8-11-21)17-6-1-2-9-22(17)24/h1-6,9,12,14H,7-8,10-11,13H2,(H,20,23)
InChIKeyBOKRXHMBFMDKLV-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.79
Rot. Bonds4

About N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (PubChem CID 10066168) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
PubChem CID10066168
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC NameN-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c19-15-4-3-5-16(12-15)20-18(23)13-21-10-7-14(8-11-21)17-6-1-2-9-22(17)24/h1-6,9,12,14H,7-8,10-11,13H2,(H,20,23)
InChIKeyBOKRXHMBFMDKLV-UHFFFAOYSA-N
XLogP2.79
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (CID 10066168) is N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The InChIKey is BOKRXHMBFMDKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-4-3-5-16(12-15)20-18(23)13-21-10-7-14(8-11-21)17-6-1-2-9-22(17)24/h1-6,9,12,14H,7-8,10-11,13H2,(H,20,23).
What are the key properties of N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide has a molecular weight of 345.83 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 10066168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).