2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone

C22H23N2O+ — CID 171432945

IUPAC2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2ccc(NCc3ccccc3)c(C)c2)cc1
InChIInChI=1S/C22H22N2O/c1-17-8-10-20(11-9-17)22(25)16-24-13-12-21(18(2)15-24)23-14-19-6-4-3-5-7-19/h3-13,15H,14,16H2,1-2H3/p+1
InChIKeyDFQQDRJDYAGZOO-UHFFFAOYSA-O
MW331.44 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone

2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 171432945) has the molecular formula C22H23N2O+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID171432945
Molecular FormulaC22H23N2O+
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2ccc(NCc3ccccc3)c(C)c2)cc1
InChIInChI=1S/C22H22N2O/c1-17-8-10-20(11-9-17)22(25)16-24-13-12-21(18(2)15-24)23-14-19-6-4-3-5-7-19/h3-13,15H,14,16H2,1-2H3/p+1
InChIKeyDFQQDRJDYAGZOO-UHFFFAOYSA-O
XLogP4.09
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone
CID 171432966
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
N-benzyl-2-methylaniline;propanoic acid
CID 175171674
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone (CID 171432945) is 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[n+]2ccc(NCc3ccccc3)c(C)c2)cc1.
What is the InChIKey of 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is DFQQDRJDYAGZOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O/c1-17-8-10-20(11-9-17)22(25)16-24-13-12-21(18(2)15-24)23-14-19-6-4-3-5-7-19/h3-13,15H,14,16H2,1-2H3/p+1.
What are the key properties of 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 331.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 171432945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).