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

C21H25Cl2N2O2+ — CID 42632811

IUPAC[3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1)C1CCOCC1
InChIInChI=1S/C21H24Cl2N2O2/c1-25(2,18-8-10-27-11-9-18)14-15-4-3-5-17(12-15)24-21(26)16-6-7-19(22)20(23)13-16/h3-7,12-13,18H,8-11,14H2,1-2H3/p+1
InChIKeyBLINFSGMIYMRSY-UHFFFAOYSA-O
MW408.35 g/mol
LogP5.00
Rot. Bonds5

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

[3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 42632811) has the molecular formula C21H25Cl2N2O2+ and a molecular weight of 408.35 g/mol. Its IUPAC name is [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
PubChem CID42632811
Molecular FormulaC21H25Cl2N2O2+
Molecular Weight408.35 g/mol
Exact Mass407.13
IUPAC Name[3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1)C1CCOCC1
InChIInChI=1S/C21H24Cl2N2O2/c1-25(2,18-8-10-27-11-9-18)14-15-4-3-5-17(12-15)24-21(26)16-6-7-19(22)20(23)13-16/h3-7,12-13,18H,8-11,14H2,1-2H3/p+1
InChIKeyBLINFSGMIYMRSY-UHFFFAOYSA-O
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.00
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 [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The IUPAC name of [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 42632811) is [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.
What is the SMILES notation for [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The canonical SMILES for [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is C[N+](C)(Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1)C1CCOCC1.
What is the InChIKey of [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The InChIKey is BLINFSGMIYMRSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-25(2,18-8-10-27-11-9-18)14-15-4-3-5-17(12-15)24-21(26)16-6-7-19(22)20(23)13-16/h3-7,12-13,18H,8-11,14H2,1-2H3/p+1.
What are the key properties of [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
[3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 408.35 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 42632811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).