N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide

C25H34N4O4 — CID 4015156

IUPACN-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H34N4O4/c1-15(2)25(31)28-7-5-27(6-8-28)21-4-3-18(14-22(21)29(32)33)24(30)26-23-19-10-16-9-17(12-19)13-20(23)11-16/h3-4,14-17,19-20,23H,5-13H2,1-2H3,(H,26,30)
InChIKeyKFYGNQIZXAHFDG-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.45
Rot. Bonds5

About N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide

N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide (PubChem CID 4015156) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide
PubChem CID4015156
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC NameN-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H34N4O4/c1-15(2)25(31)28-7-5-27(6-8-28)21-4-3-18(14-22(21)29(32)33)24(30)26-23-19-10-16-9-17(12-19)13-20(23)11-16/h3-4,14-17,19-20,23H,5-13H2,1-2H3,(H,26,30)
InChIKeyKFYGNQIZXAHFDG-UHFFFAOYSA-N
XLogP3.45
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.45
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

4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide
CID 2951073
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17317523
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 43913908
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide
CID 3882700
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317542
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide (CID 4015156) is N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide is CC(C)C(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is KFYGNQIZXAHFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-15(2)25(31)28-7-5-27(6-8-28)21-4-3-18(14-22(21)29(32)33)24(30)26-23-19-10-16-9-17(12-19)13-20(23)11-16/h3-4,14-17,19-20,23H,5-13H2,1-2H3,(H,26,30).
What are the key properties of N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide?
N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 454.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 4015156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).