[2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium

C19H23ClN3O3+ — CID 9073119

IUPAC[2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-3-22(4-2)13-15-8-6-5-7-14(15)12-21-19(24)17-10-9-16(23(25)26)11-18(17)20/h5-11H,3-4,12-13H2,1-2H3,(H,21,24)/p+1
InChIKeyVZGMYLXUIVGHOK-UHFFFAOYSA-O
MW376.86 g/mol
LogP2.60
Rot. Bonds8

About [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium

[2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium (PubChem CID 9073119) has the molecular formula C19H23ClN3O3+ and a molecular weight of 376.86 g/mol. Its IUPAC name is [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium
PubChem CID9073119
Molecular FormulaC19H23ClN3O3+
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name[2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-3-22(4-2)13-15-8-6-5-7-14(15)12-21-19(24)17-10-9-16(23(25)26)11-18(17)20/h5-11H,3-4,12-13H2,1-2H3,(H,21,24)/p+1
InChIKeyVZGMYLXUIVGHOK-UHFFFAOYSA-O
XLogP2.60
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2-chloro-4-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 31925933
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
N-[(2-chlorophenyl)methyl]-2-iodo-5-nitrobenzamide
CID 38898126
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium?
The IUPAC name of [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium (CID 9073119) is [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium.
What is the SMILES notation for [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium?
The canonical SMILES for [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium is CC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium?
The InChIKey is VZGMYLXUIVGHOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3O3/c1-3-22(4-2)13-15-8-6-5-7-14(15)12-21-19(24)17-10-9-16(23(25)26)11-18(17)20/h5-11H,3-4,12-13H2,1-2H3,(H,21,24)/p+1.
What are the key properties of [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium?
[2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium has a molecular weight of 376.86 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium is sourced from PubChem (CID 9073119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).