N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide

C20H25N3O3 — CID 60600387

IUPACN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(CN2CCC(CNC(=O)c3cc[n+]([O-])cc3)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-26-19-4-2-17(3-5-19)15-22-10-6-16(7-11-22)14-21-20(24)18-8-12-23(25)13-9-18/h2-5,8-9,12-13,16H,6-7,10-11,14-15H2,1H3,(H,21,24)
InChIKeyDEJJNJRDKHKUFT-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.97
Rot. Bonds6

About N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 60600387) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID60600387
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(CN2CCC(CNC(=O)c3cc[n+]([O-])cc3)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-26-19-4-2-17(3-5-19)15-22-10-6-16(7-11-22)14-21-20(24)18-8-12-23(25)13-9-18/h2-5,8-9,12-13,16H,6-7,10-11,14-15H2,1H3,(H,21,24)
InChIKeyDEJJNJRDKHKUFT-UHFFFAOYSA-N
XLogP1.97
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 60600387) is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is COc1ccc(CN2CCC(CNC(=O)c3cc[n+]([O-])cc3)CC2)cc1.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is DEJJNJRDKHKUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-26-19-4-2-17(3-5-19)15-22-10-6-16(7-11-22)14-21-20(24)18-8-12-23(25)13-9-18/h2-5,8-9,12-13,16H,6-7,10-11,14-15H2,1H3,(H,21,24).
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 60600387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).