N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide

C19H25N3O3 — CID 26910705

IUPACN-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O3/c1-2-20-16-4-3-15(8-17(16)22(24)25)18(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14,20H,2,5-7,9-11H2,1H3,(H,21,23)
InChIKeyVYMCATBFXSJRQK-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.73
Rot. Bonds5

About N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide

N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide (PubChem CID 26910705) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide
PubChem CID26910705
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O3/c1-2-20-16-4-3-15(8-17(16)22(24)25)18(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14,20H,2,5-7,9-11H2,1H3,(H,21,23)
InChIKeyVYMCATBFXSJRQK-UHFFFAOYSA-N
XLogP3.73
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(ethylamino)-N-(1-ethylcyclobutyl)-3-nitrobenzamide
CID 115673070
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
4-(ethylamino)-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 82728855
N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide
CID 4634599
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115666689
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379
4-(ethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 26362764

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide?
The IUPAC name of N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide (CID 26910705) is N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide?
The canonical SMILES for N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide is CCNc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide?
The InChIKey is VYMCATBFXSJRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-20-16-4-3-15(8-17(16)22(24)25)18(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14,20H,2,5-7,9-11H2,1H3,(H,21,23).
What are the key properties of N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide?
N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide has a molecular weight of 343.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide is sourced from PubChem (CID 26910705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).