N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide

C20H26N2O3 — CID 5219385

IUPACN-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O3/c1-13-6-17(2-3-18(13)22(24)25)19(23)21-5-4-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-3,6,14-16H,4-5,7-12H2,1H3,(H,21,23)
InChIKeyRZRXWJFQCLPJSN-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.24
Rot. Bonds5

About N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide

N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 5219385) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID5219385
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O3/c1-13-6-17(2-3-18(13)22(24)25)19(23)21-5-4-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-3,6,14-16H,4-5,7-12H2,1H3,(H,21,23)
InChIKeyRZRXWJFQCLPJSN-UHFFFAOYSA-N
XLogP4.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 92659592
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
CID 16960831

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide (CID 5219385) is N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is RZRXWJFQCLPJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-6-17(2-3-18(13)22(24)25)19(23)21-5-4-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-3,6,14-16H,4-5,7-12H2,1H3,(H,21,23).
What are the key properties of N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide?
N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 342.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 5219385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).