4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide

C13H17N3O4 — CID 60812227

IUPAC4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(C(=O)c1ccc(N)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H17N3O4/c1-20-7-6-15(10-3-4-10)13(17)9-2-5-11(14)12(8-9)16(18)19/h2,5,8,10H,3-4,6-7,14H2,1H3
InChIKeyANPKATGAEGXUOT-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.43
Rot. Bonds6

About 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide

4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 60812227) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID60812227
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(C(=O)c1ccc(N)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H17N3O4/c1-20-7-6-15(10-3-4-10)13(17)9-2-5-11(14)12(8-9)16(18)19/h2,5,8,10H,3-4,6-7,14H2,1H3
InChIKeyANPKATGAEGXUOT-UHFFFAOYSA-N
XLogP1.43
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
4-amino-3-nitro-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119826016
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
4-amino-N-(2-methoxyethyl)-3-methyl-N-(thiolan-3-yl)benzamide
CID 60945101
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
2-amino-5-chloro-N-cyclopropyl-N-(2-methoxyethyl)benzamide
CID 61110797
2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid
CID 166289589
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
CID 82784726
N-cyclopropyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 54876843
4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 63861542

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide (CID 60812227) is 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(C(=O)c1ccc(N)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is ANPKATGAEGXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-7-6-15(10-3-4-10)13(17)9-2-5-11(14)12(8-9)16(18)19/h2,5,8,10H,3-4,6-7,14H2,1H3.
What are the key properties of 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide?
4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 60812227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).