N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride

C15H24ClN3O6 — CID 119496680

IUPACN-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NCCC(C)N)cc1OC.Cl
InChIInChI=1S/C15H23N3O6.ClH/c1-10(16)4-5-17-15(19)11-8-13(23-3)14(24-7-6-22-2)9-12(11)18(20)21;/h8-10H,4-7,16H2,1-3H3,(H,17,19);1H
InChIKeyFBNKTSAISHERHA-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.52
Rot. Bonds10

About N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride

N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride (PubChem CID 119496680) has the molecular formula C15H24ClN3O6 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
PubChem CID119496680
Molecular FormulaC15H24ClN3O6
Molecular Weight377.83 g/mol
Exact Mass377.14
IUPAC NameN-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NCCC(C)N)cc1OC.Cl
InChIInChI=1S/C15H23N3O6.ClH/c1-10(16)4-5-17-15(19)11-8-13(23-3)14(24-7-6-22-2)9-12(11)18(20)21;/h8-10H,4-7,16H2,1-3H3,(H,17,19);1H
InChIKeyFBNKTSAISHERHA-UHFFFAOYSA-N
XLogP1.52
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55742282
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 119476234

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride (CID 119496680) is N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride is COCCOc1cc([N+](=O)[O-])c(C(=O)NCCC(C)N)cc1OC.Cl.
What is the InChIKey of N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride?
The InChIKey is FBNKTSAISHERHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6.ClH/c1-10(16)4-5-17-15(19)11-8-13(23-3)14(24-7-6-22-2)9-12(11)18(20)21;/h8-10H,4-7,16H2,1-3H3,(H,17,19);1H.
What are the key properties of N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride?
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride has a molecular weight of 377.83 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119496680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).