2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide

C13H17N3O4 — CID 102870405

IUPAC2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)C1CCC1
InChIInChI=1S/C13H17N3O4/c14-12-5-4-10(16(19)20)8-11(12)13(18)15(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7,14H2
InChIKeyMMOFVWIARNPWMI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.16
Rot. Bonds5

About 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide

2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide (PubChem CID 102870405) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
PubChem CID102870405
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)C1CCC1
InChIInChI=1S/C13H17N3O4/c14-12-5-4-10(16(19)20)8-11(12)13(18)15(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7,14H2
InChIKeyMMOFVWIARNPWMI-UHFFFAOYSA-N
XLogP1.16
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
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

2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-5-nitrobenzamide
CID 62162101
2-amino-N-cyclobutyl-5-fluoro-N-(2-hydroxyethyl)benzamide
CID 102858956
2-amino-N-cyclohexyl-5-hydroxy-N-(2-hydroxyethyl)benzamide
CID 107074484
N-cyclopropyl-2-(ethylamino)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 62178015
N-cyclobutyl-2-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102866417
2-amino-5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzamide
CID 43575514
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
2-amino-5-bromo-N-cyclobutyl-N-(3-hydroxypropyl)benzamide
CID 102864994
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107486037

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide (CID 102870405) is 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide is Nc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)C1CCC1.
What is the InChIKey of 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
The InChIKey is MMOFVWIARNPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-12-5-4-10(16(19)20)8-11(12)13(18)15(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7,14H2.
What are the key properties of 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide?
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 102870405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).