N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide

C16H19N2O+ — CID 86734322

IUPACN-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide
SMILESC[n+]1ccccc1C(C)(C)c1ccccc1NC=O
InChIInChI=1S/C16H18N2O/c1-16(2,15-10-6-7-11-18(15)3)13-8-4-5-9-14(13)17-12-19/h4-12H,1-3H3/p+1
InChIKeyJTMZSZONCIIIEG-UHFFFAOYSA-O
MW255.34 g/mol
LogP2.41
Rot. Bonds4

About N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide

N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide (PubChem CID 86734322) has the molecular formula C16H19N2O+ and a molecular weight of 255.34 g/mol. Its IUPAC name is N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide
PubChem CID86734322
Molecular FormulaC16H19N2O+
Molecular Weight255.34 g/mol
Exact Mass255.15
IUPAC NameN-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide
SMILESC[n+]1ccccc1C(C)(C)c1ccccc1NC=O
InChIInChI=1S/C16H18N2O/c1-16(2,15-10-6-7-11-18(15)3)13-8-4-5-9-14(13)17-12-19/h4-12H,1-3H3/p+1
InChIKeyJTMZSZONCIIIEG-UHFFFAOYSA-O
XLogP2.41
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide?
The IUPAC name of N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide (CID 86734322) is N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide.
What is the SMILES notation for N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide?
The canonical SMILES for N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide is C[n+]1ccccc1C(C)(C)c1ccccc1NC=O.
What is the InChIKey of N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide?
The InChIKey is JTMZSZONCIIIEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O/c1-16(2,15-10-6-7-11-18(15)3)13-8-4-5-9-14(13)17-12-19/h4-12H,1-3H3/p+1.
What are the key properties of N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide?
N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide has a molecular weight of 255.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-methylpyridin-1-ium-2-yl)propan-2-yl]phenyl]formamide is sourced from PubChem (CID 86734322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).