[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide

C23H30BrIN2O — CID 87792036

IUPAC[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccc(CNC(=O)c2cccc(Br)c2)cc1)C1CCCCC1.[I-]
InChIInChI=1S/C23H29BrN2O.HI/c1-26(2,22-9-4-3-5-10-22)17-19-13-11-18(12-14-19)16-25-23(27)20-7-6-8-21(24)15-20;/h6-8,11-15,22H,3-5,9-10,16-17H2,1-2H3;1H
InChIKeyOKNRLCOSQMPQTR-UHFFFAOYSA-N
MW557.31 g/mol
LogP2.29
Rot. Bonds6

About [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide

[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide (PubChem CID 87792036) has the molecular formula C23H30BrIN2O and a molecular weight of 557.31 g/mol. Its IUPAC name is [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide.

Molecular Properties

Compound Name[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide
PubChem CID87792036
Molecular FormulaC23H30BrIN2O
Molecular Weight557.31 g/mol
Exact Mass556.06
IUPAC Name[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccc(CNC(=O)c2cccc(Br)c2)cc1)C1CCCCC1.[I-]
InChIInChI=1S/C23H29BrN2O.HI/c1-26(2,22-9-4-3-5-10-22)17-19-13-11-18(12-14-19)16-25-23(27)20-7-6-8-21(24)15-20;/h6-8,11-15,22H,3-5,9-10,16-17H2,1-2H3;1H
InChIKeyOKNRLCOSQMPQTR-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium
CID 25267734
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
CID 74439782
3-bromo-N-[[4-(methoxymethyl)phenyl]methyl]benzamide
CID 39271149
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
3-N-cyclohexyl-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052147
3-bromo-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 25316330
3-bromo-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]benzamide
CID 51210719
3-bromo-N-[2-[cycloheptyl(methyl)amino]-2-oxoethyl]benzamide
CID 78828352
3-bromo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 110405123
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
CID 71842550
tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
CID 141021076

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide?
The IUPAC name of [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide (CID 87792036) is [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide.
What is the SMILES notation for [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide?
The canonical SMILES for [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide is C[N+](C)(Cc1ccc(CNC(=O)c2cccc(Br)c2)cc1)C1CCCCC1.[I-].
What is the InChIKey of [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide?
The InChIKey is OKNRLCOSQMPQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O.HI/c1-26(2,22-9-4-3-5-10-22)17-19-13-11-18(12-14-19)16-25-23(27)20-7-6-8-21(24)15-20;/h6-8,11-15,22H,3-5,9-10,16-17H2,1-2H3;1H.
What are the key properties of [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide?
[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide has a molecular weight of 557.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide is sourced from PubChem (CID 87792036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).