4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide

C19H23N3O4 — CID 27861722

IUPAC4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H23N3O4/c1-19(2,3)14-5-7-15(8-6-14)26-11-10-21-18(23)13-4-9-16(20)17(12-13)22(24)25/h4-9,12H,10-11,20H2,1-3H3,(H,21,23)
InChIKeyXJXDAEDDEFUPRZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.28
Rot. Bonds6

About 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide

4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide (PubChem CID 27861722) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
PubChem CID27861722
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H23N3O4/c1-19(2,3)14-5-7-15(8-6-14)26-11-10-21-18(23)13-4-9-16(20)17(12-13)22(24)25/h4-9,12H,10-11,20H2,1-3H3,(H,21,23)
InChIKeyXJXDAEDDEFUPRZ-UHFFFAOYSA-N
XLogP3.28
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803074
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
CID 2225637
4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 46511788
3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803355
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
CID 119643503
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide (CID 27861722) is 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide is CC(C)(C)c1ccc(OCCNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide?
The InChIKey is XJXDAEDDEFUPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(2,3)14-5-7-15(8-6-14)26-11-10-21-18(23)13-4-9-16(20)17(12-13)22(24)25/h4-9,12H,10-11,20H2,1-3H3,(H,21,23).
What are the key properties of 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide?
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide has a molecular weight of 357.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 27861722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).