N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide

C16H19N2O2+ — CID 20560023

IUPACN-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide
SMILESCOc1ccc(NC=O)c(CCc2cccc[n+]2C)c1
InChIInChI=1S/C16H18N2O2/c1-18-10-4-3-5-14(18)7-6-13-11-15(20-2)8-9-16(13)17-12-19/h3-5,8-12H,6-7H2,1-2H3/p+1
InChIKeyPFSRMIVETJGQGU-UHFFFAOYSA-O
MW271.34 g/mol
LogP1.87
Rot. Bonds6

About N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide

N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide (PubChem CID 20560023) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide
PubChem CID20560023
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC NameN-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide
SMILESCOc1ccc(NC=O)c(CCc2cccc[n+]2C)c1
InChIInChI=1S/C16H18N2O2/c1-18-10-4-3-5-14(18)7-6-13-11-15(20-2)8-9-16(13)17-12-19/h3-5,8-12H,6-7H2,1-2H3/p+1
InChIKeyPFSRMIVETJGQGU-UHFFFAOYSA-O
XLogP1.87
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide?
The IUPAC name of N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide (CID 20560023) is N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide.
What is the SMILES notation for N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide?
The canonical SMILES for N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide is COc1ccc(NC=O)c(CCc2cccc[n+]2C)c1.
What is the InChIKey of N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide?
The InChIKey is PFSRMIVETJGQGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O2/c1-18-10-4-3-5-14(18)7-6-13-11-15(20-2)8-9-16(13)17-12-19/h3-5,8-12H,6-7H2,1-2H3/p+1.
What are the key properties of N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide?
N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide has a molecular weight of 271.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]formamide is sourced from PubChem (CID 20560023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).