3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide

C24H26N2O3 — CID 5022595

IUPAC3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cccc([N+](=O)[O-])c5)(C4)C2)C3)cc1
InChIInChI=1S/C24H26N2O3/c1-16-5-7-19(8-6-16)23-11-17-9-18(12-23)14-24(13-17,15-23)22(27)25-20-3-2-4-21(10-20)26(28)29/h2-8,10,17-18H,9,11-15H2,1H3,(H,25,27)
InChIKeyGTZUUYXIUVKVMK-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.38
Rot. Bonds4

About 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide

3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide (PubChem CID 5022595) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
PubChem CID5022595
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cccc([N+](=O)[O-])c5)(C4)C2)C3)cc1
InChIInChI=1S/C24H26N2O3/c1-16-5-7-19(8-6-16)23-11-17-9-18(12-23)14-24(13-17,15-23)22(27)25-20-3-2-4-21(10-20)26(28)29/h2-8,10,17-18H,9,11-15H2,1H3,(H,25,27)
InChIKeyGTZUUYXIUVKVMK-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
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

(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 26857417
(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
CID 27787859
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 7232433
(5R,7R)-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98234045
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 3875326
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98268103
(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98132810
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide (CID 5022595) is 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)Nc5cccc([N+](=O)[O-])c5)(C4)C2)C3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is GTZUUYXIUVKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-16-5-7-19(8-6-16)23-11-17-9-18(12-23)14-24(13-17,15-23)22(27)25-20-3-2-4-21(10-20)26(28)29/h2-8,10,17-18H,9,11-15H2,1H3,(H,25,27).
What are the key properties of 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide?
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 5022595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).