N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide

C15H18N3O+ — CID 20625853

IUPACN-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide
SMILESC[n+]1cccc(CCc2ccccc2NNC=O)c1
InChIInChI=1S/C15H17N3O/c1-18-10-4-5-13(11-18)8-9-14-6-2-3-7-15(14)17-16-12-19/h2-7,10-12,17H,8-9H2,1H3/p+1
InChIKeyJUWVNZNODPMVQJ-UHFFFAOYSA-O
MW256.33 g/mol
LogP1.37
Rot. Bonds6

About N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide

N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide (PubChem CID 20625853) has the molecular formula C15H18N3O+ and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide.

Molecular Properties

Compound NameN-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide
PubChem CID20625853
Molecular FormulaC15H18N3O+
Molecular Weight256.33 g/mol
Exact Mass256.14
IUPAC NameN-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide
SMILESC[n+]1cccc(CCc2ccccc2NNC=O)c1
InChIInChI=1S/C15H17N3O/c1-18-10-4-5-13(11-18)8-9-14-6-2-3-7-15(14)17-16-12-19/h2-7,10-12,17H,8-9H2,1H3/p+1
InChIKeyJUWVNZNODPMVQJ-UHFFFAOYSA-O
XLogP1.37
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyridin-1-ium-3-yl)ethylsilane
CID 137330720
N-(1-methylpyridin-1-ium-3-yl)formamide iodide
CID 87858375
trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide
CID 159443515
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
4-[(2-fluorophenyl)methyl]-1-methylpyridin-1-ium
CID 71463436
N-[2-[(2-formamidophenyl)methyl]phenyl]formamide
CID 54221440
2-(2-chloroethyl)-N-methylaniline
CID 54331178
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 5289207
N-(2-ethyltellanylphenyl)formamide
CID 13214788
1-methylpyridin-1-ium;phenylmethanesulfonate
CID 141072222
1,2-diethylbenzene;formamide
CID 157370947
[1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium
CID 18711191

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide?
The IUPAC name of N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide (CID 20625853) is N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide.
What is the SMILES notation for N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide?
The canonical SMILES for N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide is C[n+]1cccc(CCc2ccccc2NNC=O)c1.
What is the InChIKey of N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide?
The InChIKey is JUWVNZNODPMVQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O/c1-18-10-4-5-13(11-18)8-9-14-6-2-3-7-15(14)17-16-12-19/h2-7,10-12,17H,8-9H2,1H3/p+1.
What are the key properties of N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide?
N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide has a molecular weight of 256.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide is sourced from PubChem (CID 20625853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).