N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride

C14H22ClN3O5 — CID 119997363

IUPACN-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
SMILESCCOc1cc(C(=O)NCC(C)CN)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C14H21N3O5.ClH/c1-4-22-13-5-10(14(18)16-8-9(2)7-15)11(17(19)20)6-12(13)21-3;/h5-6,9H,4,7-8,15H2,1-3H3,(H,16,18);1H
InChIKeyVJDGUILZNQNWGF-UHFFFAOYSA-N
MW347.80 g/mol
LogP1.75
Rot. Bonds8

About N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride

N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride (PubChem CID 119997363) has the molecular formula C14H22ClN3O5 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
PubChem CID119997363
Molecular FormulaC14H22ClN3O5
Molecular Weight347.80 g/mol
Exact Mass347.12
IUPAC NameN-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
SMILESCCOc1cc(C(=O)NCC(C)CN)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C14H21N3O5.ClH/c1-4-22-13-5-10(14(18)16-8-9(2)7-15)11(17(19)20)6-12(13)21-3;/h5-6,9H,4,7-8,15H2,1-3H3,(H,16,18);1H
InChIKeyVJDGUILZNQNWGF-UHFFFAOYSA-N
XLogP1.75
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride (CID 119997363) is N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride is CCOc1cc(C(=O)NCC(C)CN)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride?
The InChIKey is VJDGUILZNQNWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5.ClH/c1-4-22-13-5-10(14(18)16-8-9(2)7-15)11(17(19)20)6-12(13)21-3;/h5-6,9H,4,7-8,15H2,1-3H3,(H,16,18);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride?
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride has a molecular weight of 347.80 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119997363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).