diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride

C13H20ClN3O3 — CID 16571

IUPACdiethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride
SMILESCC[NH+](CC)CCNC(=O)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C13H19N3O3.ClH/c1-3-15(4-2)10-9-14-13(17)11-5-7-12(8-6-11)16(18)19;/h5-8H,3-4,9-10H2,1-2H3,(H,14,17);1H
InChIKeyNGRDFVAIXCRXHN-UHFFFAOYSA-N
MW301.77 g/mol
LogP-2.75
Rot. Bonds7

About diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride

diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride (PubChem CID 16571) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride
PubChem CID16571
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Namediethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride
SMILESCC[NH+](CC)CCNC(=O)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C13H19N3O3.ClH/c1-3-15(4-2)10-9-14-13(17)11-5-7-12(8-6-11)16(18)19;/h5-8H,3-4,9-10H2,1-2H3,(H,14,17);1H
InChIKeyNGRDFVAIXCRXHN-UHFFFAOYSA-N
XLogP-2.75
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 5-2.75
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

4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
CID 23358530
CID 23358530
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride?
The IUPAC name of diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride (CID 16571) is diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride is CC[NH+](CC)CCNC(=O)c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride?
The InChIKey is NGRDFVAIXCRXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-3-15(4-2)10-9-14-13(17)11-5-7-12(8-6-11)16(18)19;/h5-8H,3-4,9-10H2,1-2H3,(H,14,17);1H.
What are the key properties of diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride?
diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride has a molecular weight of 301.77 g/mol, XLogP of -2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride is sourced from PubChem (CID 16571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).