[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone

C30H38N4O3 — CID 3737936

IUPAC[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC(C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1
InChIInChI=1S/C30H38N4O3/c1-20-3-5-25(6-4-20)29(35)33-11-9-32(10-12-33)26-7-8-28(34(36)37)27(16-26)31-21(2)30-17-22-13-23(18-30)15-24(14-22)19-30/h3-8,16,21-24,31H,9-15,17-19H2,1-2H3
InChIKeyDUPMRUDRSQREKR-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.88
Rot. Bonds6

About [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 3737936) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID3737936
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC(C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1
InChIInChI=1S/C30H38N4O3/c1-20-3-5-25(6-4-20)29(35)33-11-9-32(10-12-33)26-7-8-28(34(36)37)27(16-26)31-21(2)30-17-22-13-23(18-30)15-24(14-22)19-30/h3-8,16,21-24,31H,9-15,17-19H2,1-2H3
InChIKeyDUPMRUDRSQREKR-UHFFFAOYSA-N
XLogP5.88
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.88
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-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 3833211
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 3261712
[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 98076579
N-[1-(1-adamantyl)ethyl]-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4201638
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 3737936) is [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC(C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1.
What is the InChIKey of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is DUPMRUDRSQREKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-20-3-5-25(6-4-20)29(35)33-11-9-32(10-12-33)26-7-8-28(34(36)37)27(16-26)31-21(2)30-17-22-13-23(18-30)15-24(14-22)19-30/h3-8,16,21-24,31H,9-15,17-19H2,1-2H3.
What are the key properties of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 502.66 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 3737936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).