N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

C19H22BrN3O2 — CID 10024158

IUPACN-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIInChI=1S/C19H22BrN3O2/c1-14-12-16(20)5-6-17(14)21-19(24)13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24)
InChIKeyAPIXWEBCJZXAKC-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.21
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (PubChem CID 10024158) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
PubChem CID10024158
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIInChI=1S/C19H22BrN3O2/c1-14-12-16(20)5-6-17(14)21-19(24)13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24)
InChIKeyAPIXWEBCJZXAKC-UHFFFAOYSA-N
XLogP3.21
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.21
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-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (CID 10024158) is N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is Cc1cc(Br)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The InChIKey is APIXWEBCJZXAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-14-12-16(20)5-6-17(14)21-19(24)13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide has a molecular weight of 404.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 10024158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).