[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride

C25H32BrClN2O — CID 74439782

IUPAC[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
SMILESC[N+](C)(Cc1ccc(CNC(=O)C=Cc2cccc(Br)c2)cc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C25H31BrN2O.ClH/c1-28(2,24-9-4-3-5-10-24)19-22-13-11-21(12-14-22)18-27-25(29)16-15-20-7-6-8-23(26)17-20;/h6-8,11-17,24H,3-5,9-10,18-19H2,1-2H3;1H
InChIKeyQJQWAGSMBTVPBU-UHFFFAOYSA-N
MW491.90 g/mol
LogP2.69
Rot. Bonds7

About [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride

[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride (PubChem CID 74439782) has the molecular formula C25H32BrClN2O and a molecular weight of 491.90 g/mol. Its IUPAC name is [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
PubChem CID74439782
Molecular FormulaC25H32BrClN2O
Molecular Weight491.90 g/mol
Exact Mass490.14
IUPAC Name[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
SMILESC[N+](C)(Cc1ccc(CNC(=O)C=Cc2cccc(Br)c2)cc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C25H31BrN2O.ClH/c1-28(2,24-9-4-3-5-10-24)19-22-13-11-21(12-14-22)18-27-25(29)16-15-20-7-6-8-23(26)17-20;/h6-8,11-17,24H,3-5,9-10,18-19H2,1-2H3;1H
InChIKeyQJQWAGSMBTVPBU-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium
CID 175268202
[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium
CID 25267734
[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide
CID 87792036
dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
CID 25269512
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
CID 25267735
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25267736
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686
(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7976082
cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium
CID 74440477

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride?
The IUPAC name of [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride (CID 74439782) is [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride.
What is the SMILES notation for [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride?
The canonical SMILES for [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride is C[N+](C)(Cc1ccc(CNC(=O)C=Cc2cccc(Br)c2)cc1)C1CCCCC1.[Cl-].
What is the InChIKey of [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride?
The InChIKey is QJQWAGSMBTVPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O.ClH/c1-28(2,24-9-4-3-5-10-24)19-22-13-11-21(12-14-22)18-27-25(29)16-15-20-7-6-8-23(26)17-20;/h6-8,11-17,24H,3-5,9-10,18-19H2,1-2H3;1H.
What are the key properties of [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride?
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride has a molecular weight of 491.90 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride is sourced from PubChem (CID 74439782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).