2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide

C22H30N4O3 — CID 17349379

IUPAC2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O3/c27-21(23-19-2-1-3-20(11-19)26(28)29)15-24-4-6-25(7-5-24)22-12-16-8-17(13-22)10-18(9-16)14-22/h1-3,11,16-18H,4-10,12-15H2,(H,23,27)
InChIKeyWEFPPEWLURLOSB-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide

2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 17349379) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
PubChem CID17349379
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O3/c27-21(23-19-2-1-3-20(11-19)26(28)29)15-24-4-6-25(7-5-24)22-12-16-8-17(13-22)10-18(9-16)14-22/h1-3,11,16-18H,4-10,12-15H2,(H,23,27)
InChIKeyWEFPPEWLURLOSB-UHFFFAOYSA-N
XLogP3.12
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9032282
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 1452101
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
CID 9040930
2-[4-(1-adamantyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 17349385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide (CID 17349379) is 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide is O=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is WEFPPEWLURLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-21(23-19-2-1-3-20(11-19)26(28)29)15-24-4-6-25(7-5-24)22-12-16-8-17(13-22)10-18(9-16)14-22/h1-3,11,16-18H,4-10,12-15H2,(H,23,27).
What are the key properties of 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 398.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 17349379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).