N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide

C19H19N3O5 — CID 55620071

IUPACN-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-19(2,3)18-21-13-10-12(6-8-15(13)27-18)20-17(23)11-5-7-16(26-4)14(9-11)22(24)25/h5-10H,1-4H3,(H,20,23)
InChIKeyMYZMZHABGGULMO-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.29
Rot. Bonds4

About N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide

N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 55620071) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
PubChem CID55620071
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-19(2,3)18-21-13-10-12(6-8-15(13)27-18)20-17(23)11-5-7-16(26-4)14(9-11)22(24)25/h5-10H,1-4H3,(H,20,23)
InChIKeyMYZMZHABGGULMO-UHFFFAOYSA-N
XLogP4.29
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1215762
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide (CID 55620071) is N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is MYZMZHABGGULMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-19(2,3)18-21-13-10-12(6-8-15(13)27-18)20-17(23)11-5-7-16(26-4)14(9-11)22(24)25/h5-10H,1-4H3,(H,20,23).
What are the key properties of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide?
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 369.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 55620071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).