[4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

C21H26BrN2O2+ — CID 25268085

IUPAC[4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)C1CCOCC1
InChIInChI=1S/C21H25BrN2O2/c1-24(2,20-10-12-26-13-11-20)15-16-6-8-19(9-7-16)23-21(25)17-4-3-5-18(22)14-17/h3-9,14,20H,10-13,15H2,1-2H3/p+1
InChIKeySIVZKOVNOSRKRL-UHFFFAOYSA-O
MW418.36 g/mol
LogP4.46
Rot. Bonds5

About [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

[4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 25268085) has the molecular formula C21H26BrN2O2+ and a molecular weight of 418.36 g/mol. Its IUPAC name is [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
PubChem CID25268085
Molecular FormulaC21H26BrN2O2+
Molecular Weight418.36 g/mol
Exact Mass417.12
IUPAC Name[4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)C1CCOCC1
InChIInChI=1S/C21H25BrN2O2/c1-24(2,20-10-12-26-13-11-20)15-16-6-8-19(9-7-16)23-21(25)17-4-3-5-18(22)14-17/h3-9,14,20H,10-13,15H2,1-2H3/p+1
InChIKeySIVZKOVNOSRKRL-UHFFFAOYSA-O
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The IUPAC name of [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 25268085) is [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.
What is the SMILES notation for [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The canonical SMILES for [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is C[N+](C)(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)C1CCOCC1.
What is the InChIKey of [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The InChIKey is SIVZKOVNOSRKRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN2O2/c1-24(2,20-10-12-26-13-11-20)15-16-6-8-19(9-7-16)23-21(25)17-4-3-5-18(22)14-17/h3-9,14,20H,10-13,15H2,1-2H3/p+1.
What are the key properties of [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
[4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 418.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 25268085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).