N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide

C13H19N3O5 — CID 119405488

IUPACN-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCCCN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-3-21-12-7-9(13(17)15-6-4-5-14)10(16(18)19)8-11(12)20-2/h7-8H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyCFYIVQKBLLLRIY-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.08
Rot. Bonds8

About N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide

N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 119405488) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID119405488
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC NameN-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCCCN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-3-21-12-7-9(13(17)15-6-4-5-14)10(16(18)19)8-11(12)20-2/h7-8H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyCFYIVQKBLLLRIY-UHFFFAOYSA-N
XLogP1.08
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 119405488) is N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NCCCN)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is CFYIVQKBLLLRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-3-21-12-7-9(13(17)15-6-4-5-14)10(16(18)19)8-11(12)20-2/h7-8H,3-6,14H2,1-2H3,(H,15,17).
What are the key properties of N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 297.31 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 119405488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).