N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline

C22H32N4O2 — CID 68758984

IUPACN-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N4O2/c27-26(28)21-2-1-19(25-7-5-23-6-8-25)12-20(21)24-4-3-22-13-16-9-17(14-22)11-18(10-16)15-22/h1-2,12,16-18,23-24H,3-11,13-15H2
InChIKeyFYBUMKXUOYNAQE-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.02
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline

N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline (PubChem CID 68758984) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
PubChem CID68758984
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC NameN-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N4O2/c27-26(28)21-2-1-19(25-7-5-23-6-8-25)12-20(21)24-4-3-22-13-16-9-17(14-22)11-18(10-16)15-22/h1-2,12,16-18,23-24H,3-11,13-15H2
InChIKeyFYBUMKXUOYNAQE-UHFFFAOYSA-N
XLogP4.02
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
CID 7084077
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
CID 4519706
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline (CID 68758984) is N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline?
The InChIKey is FYBUMKXUOYNAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c27-26(28)21-2-1-19(25-7-5-23-6-8-25)12-20(21)24-4-3-22-13-16-9-17(14-22)11-18(10-16)15-22/h1-2,12,16-18,23-24H,3-11,13-15H2.
What are the key properties of N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline?
N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline has a molecular weight of 384.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline is sourced from PubChem (CID 68758984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).