N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride

C18H22ClN3O3 — CID 70265136

IUPACN-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride
SMILESCCN(CCN(C(=O)c1ccccc1)[N+](=O)[O-])Cc1ccccc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-2-19(15-16-9-5-3-6-10-16)13-14-20(21(23)24)18(22)17-11-7-4-8-12-17;/h3-12H,2,13-15H2,1H3;1H
InChIKeyUDWZJDPPRGXCAX-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.26
Rot. Bonds8

About N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride

N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride (PubChem CID 70265136) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride
PubChem CID70265136
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride
SMILESCCN(CCN(C(=O)c1ccccc1)[N+](=O)[O-])Cc1ccccc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-2-19(15-16-9-5-3-6-10-16)13-14-20(21(23)24)18(22)17-11-7-4-8-12-17;/h3-12H,2,13-15H2,1H3;1H
InChIKeyUDWZJDPPRGXCAX-UHFFFAOYSA-N
XLogP3.26
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride (CID 70265136) is N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride is CCN(CCN(C(=O)c1ccccc1)[N+](=O)[O-])Cc1ccccc1.Cl.
What is the InChIKey of N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride?
The InChIKey is UDWZJDPPRGXCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c1-2-19(15-16-9-5-3-6-10-16)13-14-20(21(23)24)18(22)17-11-7-4-8-12-17;/h3-12H,2,13-15H2,1H3;1H.
What are the key properties of N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride?
N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride is sourced from PubChem (CID 70265136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).