3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide

C20H25N3O5 — CID 9308635

IUPAC3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C
InChIInChI=1S/C20H25N3O5/c1-14(2)13-28-18-9-4-15(12-19(18)27-3)20(24)22-11-10-21-16-5-7-17(8-6-16)23(25)26/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyNRLUSIDZQKFHHJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.48
Rot. Bonds10

About 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide

3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 9308635) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID9308635
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C
InChIInChI=1S/C20H25N3O5/c1-14(2)13-28-18-9-4-15(12-19(18)27-3)20(24)22-11-10-21-16-5-7-17(8-6-16)23(25)26/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyNRLUSIDZQKFHHJ-UHFFFAOYSA-N
XLogP3.48
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.48
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

4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 43004372
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 86914296
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
CID 42704469

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide (CID 9308635) is 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide is COc1cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C.
What is the InChIKey of 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is NRLUSIDZQKFHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-14(2)13-28-18-9-4-15(12-19(18)27-3)20(24)22-11-10-21-16-5-7-17(8-6-16)23(25)26/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,22,24).
What are the key properties of 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 387.44 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9308635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).