[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide

C22H28ClIN2O2 — CID 118914131

IUPAC[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
SMILESCc1ccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)cc1Cl.[I-]
InChIInChI=1S/C22H27ClN2O2.HI/c1-16-4-7-18(14-21(16)23)22(26)24-19-8-5-17(6-9-19)15-25(2,3)20-10-12-27-13-11-20;/h4-9,14,20H,10-13,15H2,1-3H3;1H
InChIKeyAEYSLGUODUDGMK-UHFFFAOYSA-N
MW514.84 g/mol
LogP1.66
Rot. Bonds5

About [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide

[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide (PubChem CID 118914131) has the molecular formula C22H28ClIN2O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide.

Molecular Properties

Compound Name[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
PubChem CID118914131
Molecular FormulaC22H28ClIN2O2
Molecular Weight514.84 g/mol
Exact Mass514.09
IUPAC Name[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
SMILESCc1ccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)cc1Cl.[I-]
InChIInChI=1S/C22H27ClN2O2.HI/c1-16-4-7-18(14-21(16)23)22(26)24-19-8-5-17(6-9-19)15-25(2,3)20-10-12-27-13-11-20;/h4-9,14,20H,10-13,15H2,1-3H3;1H
InChIKeyAEYSLGUODUDGMK-UHFFFAOYSA-N
XLogP1.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.84
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
CID 118914134
dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 18472495
dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 71586710
[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 162055648
CID 91243232
CID 91243232
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
CID 11633080
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
CID 25269862
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25266330
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 42632890

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide?
The IUPAC name of [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide (CID 118914131) is [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide.
What is the SMILES notation for [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide?
The canonical SMILES for [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide is Cc1ccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)cc1Cl.[I-].
What is the InChIKey of [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide?
The InChIKey is AEYSLGUODUDGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2.HI/c1-16-4-7-18(14-21(16)23)22(26)24-19-8-5-17(6-9-19)15-25(2,3)20-10-12-27-13-11-20;/h4-9,14,20H,10-13,15H2,1-3H3;1H.
What are the key properties of [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide?
[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide has a molecular weight of 514.84 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide is sourced from PubChem (CID 118914131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).