N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

C21H28N2O5 — CID 8927631

IUPACN-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H28N2O5/c1-3-28-19-8-17(23(25)26)16(7-18(19)27-2)20(24)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,22,24)
InChIKeyJRHBVAFEHWKOJC-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.95
Rot. Bonds7

About N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 8927631) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID8927631
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC NameN-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H28N2O5/c1-3-28-19-8-17(23(25)26)16(7-18(19)27-2)20(24)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,22,24)
InChIKeyJRHBVAFEHWKOJC-UHFFFAOYSA-N
XLogP3.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1-adamantylmethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9047126
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856
N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide
CID 91531838
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 8927631) is N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is JRHBVAFEHWKOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-28-19-8-17(23(25)26)16(7-18(19)27-2)20(24)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,22,24).
What are the key properties of N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 388.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 8927631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).