[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium

C20H21Cl2N2O2+ — CID 118928864

IUPAC[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESC=[N+](Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C20H20Cl2N2O2/c1-24(13-17-3-2-10-26-17)12-14-4-7-16(8-5-14)23-20(25)15-6-9-18(21)19(22)11-15/h4-9,11,17H,1-3,10,12-13H2/p+1/t17-/m0/s1
InChIKeyVRJPPSOWLYMBSB-KRWDZBQOSA-O
MW392.31 g/mol
LogP4.64
Rot. Bonds6

About [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium

[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 118928864) has the molecular formula C20H21Cl2N2O2+ and a molecular weight of 392.31 g/mol. Its IUPAC name is [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID118928864
Molecular FormulaC20H21Cl2N2O2+
Molecular Weight392.31 g/mol
Exact Mass391.10
IUPAC Name[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESC=[N+](Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C20H20Cl2N2O2/c1-24(13-17-3-2-10-26-17)12-14-4-7-16(8-5-14)23-20(25)15-6-9-18(21)19(22)11-15/h4-9,11,17H,1-3,10,12-13H2/p+1/t17-/m0/s1
InChIKeyVRJPPSOWLYMBSB-KRWDZBQOSA-O
XLogP4.64
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
CID 25269154
N-(4-chloro-3-methylphenyl)-4-[[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]benzamide
CID 30634978
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
3-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981202
[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
3-N-(4-acetamidophenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053089
N-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119670892
methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate
CID 7261503
3-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205629
2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
CID 11633080

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium (CID 118928864) is [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium is C=[N+](Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C[C@@H]1CCCO1.
What is the InChIKey of [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is VRJPPSOWLYMBSB-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-24(13-17-3-2-10-26-17)12-14-4-7-16(8-5-14)23-20(25)15-6-9-18(21)19(22)11-15/h4-9,11,17H,1-3,10,12-13H2/p+1/t17-/m0/s1.
What are the key properties of [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium?
[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 392.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 118928864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).