N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide

C21H29N3O4 — CID 9033127

IUPACN-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O4/c1-28-5-4-22-19-3-2-17(24(26)27)9-18(19)20(25)23-13-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,14-16,22H,4-8,10-13H2,1H3,(H,23,25)
InChIKeyWLRDSHVFNMEXIO-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.60
Rot. Bonds8

About N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide

N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide (PubChem CID 9033127) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
PubChem CID9033127
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O4/c1-28-5-4-22-19-3-2-17(24(26)27)9-18(19)20(25)23-13-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,14-16,22H,4-8,10-13H2,1H3,(H,23,25)
InChIKeyWLRDSHVFNMEXIO-UHFFFAOYSA-N
XLogP3.60
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
CID 55684901
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide
CID 91531838
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
N-(2-fluoro-5-methylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963170
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963156
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide (CID 9033127) is N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The InChIKey is WLRDSHVFNMEXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-28-5-4-22-19-3-2-17(24(26)27)9-18(19)20(25)23-13-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,14-16,22H,4-8,10-13H2,1H3,(H,23,25).
What are the key properties of N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide has a molecular weight of 387.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide is sourced from PubChem (CID 9033127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).