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

C28H31ClN4O4 — CID 2951073

IUPACN-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H31ClN4O4/c29-23-3-1-2-20(15-23)28(35)32-8-6-31(7-9-32)24-5-4-19(16-25(24)33(36)37)27(34)30-26-21-11-17-10-18(13-21)14-22(26)12-17/h1-5,15-18,21-22,26H,6-14H2,(H,30,34)
InChIKeyUKOHOAPLRSZHAI-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.77
Rot. Bonds5

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

N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide (PubChem CID 2951073) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide
PubChem CID2951073
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC NameN-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H31ClN4O4/c29-23-3-1-2-20(15-23)28(35)32-8-6-31(7-9-32)24-5-4-19(16-25(24)33(36)37)27(34)30-26-21-11-17-10-18(13-21)14-22(26)12-17/h1-5,15-18,21-22,26H,6-14H2,(H,30,34)
InChIKeyUKOHOAPLRSZHAI-UHFFFAOYSA-N
XLogP4.77
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.77
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-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide
CID 4015156
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808577
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 17285750

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide (CID 2951073) is N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide is O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is UKOHOAPLRSZHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c29-23-3-1-2-20(15-23)28(35)32-8-6-31(7-9-32)24-5-4-19(16-25(24)33(36)37)27(34)30-26-21-11-17-10-18(13-21)14-22(26)12-17/h1-5,15-18,21-22,26H,6-14H2,(H,30,34).
What are the key properties of N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide?
N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 523.03 g/mol, XLogP of 4.77, 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-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 2951073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).