methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate

C22H21N2O3+ — CID 4041208

IUPACmethyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2cccc(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H20N2O3/c1-27-22(26)19-11-9-18(10-12-19)15-24-13-5-8-20(16-24)21(25)23-14-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3/p+1
InChIKeyNTHYOYUYGYLNBK-UHFFFAOYSA-O
MW361.42 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate

methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 4041208) has the molecular formula C22H21N2O3+ and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID4041208
Molecular FormulaC22H21N2O3+
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Namemethyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2cccc(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H20N2O3/c1-27-22(26)19-11-9-18(10-12-19)15-24-13-5-8-20(16-24)21(25)23-14-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3/p+1
InChIKeyNTHYOYUYGYLNBK-UHFFFAOYSA-O
XLogP2.74
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28640040
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
CID 4919619
4-(benzamidomethyl)benzoic acid
CID 10879683
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate (CID 4041208) is methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[n+]2cccc(C(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is NTHYOYUYGYLNBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N2O3/c1-27-22(26)19-11-9-18(10-12-19)15-24-13-5-8-20(16-24)21(25)23-14-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3/p+1.
What are the key properties of methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 4041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).