N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide

C24H26N2O3 — CID 4667136

IUPACN-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O3/c1-15-8-20(24-12-16-9-17(13-24)11-18(10-16)14-24)4-7-22(15)25-23(27)19-2-5-21(6-3-19)26(28)29/h2-8,16-18H,9-14H2,1H3,(H,25,27)
InChIKeyNHBIAQSIRXGCFZ-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.62
Rot. Bonds4

About N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide

N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide (PubChem CID 4667136) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide
PubChem CID4667136
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC NameN-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O3/c1-15-8-20(24-12-16-9-17(13-24)11-18(10-16)14-24)4-7-22(15)25-23(27)19-2-5-21(6-3-19)26(28)29/h2-8,16-18H,9-14H2,1H3,(H,25,27)
InChIKeyNHBIAQSIRXGCFZ-UHFFFAOYSA-N
XLogP5.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.62
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-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
CID 91679540
N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
CID 91679538
N-(5-cyclopropyl-2-methylphenyl)-4-nitrobenzamide
CID 126649145
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
N-(4-hydroxy-2,3-dimethylphenyl)-4-nitrobenzamide
CID 5230659
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
3-chloro-4-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 2913893
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404
3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 107951971

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide (CID 4667136) is N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide is Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide?
The InChIKey is NHBIAQSIRXGCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-15-8-20(24-12-16-9-17(13-24)11-18(10-16)14-24)4-7-22(15)25-23(27)19-2-5-21(6-3-19)26(28)29/h2-8,16-18H,9-14H2,1H3,(H,25,27).
What are the key properties of N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide?
N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide has a molecular weight of 390.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 4667136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).