N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide

C15H16BrN2O+ — CID 4801108

IUPACN-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C15H15BrN2O/c1-11-5-7-18(8-6-11)10-15(19)17-13-3-4-14(16)12(2)9-13/h3-9H,10H2,1-2H3/p+1
InChIKeyDRNMJTKKEJAPOC-UHFFFAOYSA-O
MW320.21 g/mol
LogP2.99
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide

N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 4801108) has the molecular formula C15H16BrN2O+ and a molecular weight of 320.21 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
PubChem CID4801108
Molecular FormulaC15H16BrN2O+
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C15H15BrN2O/c1-11-5-7-18(8-6-11)10-15(19)17-13-3-4-14(16)12(2)9-13/h3-9H,10H2,1-2H3/p+1
InChIKeyDRNMJTKKEJAPOC-UHFFFAOYSA-O
XLogP2.99
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Bromazepam
CID 2441
N-(4-bromo-3-methylphenyl)pyridine-3-carboxamide
CID 771963
(E)-3-(5-bromo-2-fluorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 16251030
1-[(2,5-Dimethyl-phenylcarbamoyl)-methyl]-pyridinium
CID 23724319
4-Methyl-1-(m-tolylcarbamoyl-methyl)-pyridinium
CID 24747032
1-[(4-Dimethylamino-phenylcarbamoyl)-methyl]-3-methyl-pyridinium
CID 24747102
N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 10024158
4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline
CID 872016
N-Pyridin-2-ylmethyl-N'-m-tolyl-oxalamide
CID 3156935
Pyridinium, 1-[2-[(2-bromophenyl)amino]-2-oxoethyl]-, chloride
CID 12268926
N-[2-(2-bromoanilino)-2-keto-ethyl]-N-methyl-isonicotinamide
CID 24684680
1-[1-(3,4-Dimethyl-phenylcarbamoyl)-ethyl]-3-methyl-pyridinium
CID 24746973

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide (CID 4801108) is N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide is Cc1cc[n+](CC(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is DRNMJTKKEJAPOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15BrN2O/c1-11-5-7-18(8-6-11)10-15(19)17-13-3-4-14(16)12(2)9-13/h3-9H,10H2,1-2H3/p+1.
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide?
N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 320.21 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 4801108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).