2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one

C29H30N4O3 — CID 10031442

IUPAC2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one
SMILESCC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C29H30N4O3/c1-22-30-29(24-8-4-2-5-9-24,25-10-6-3-7-11-25)28(34)32(22)26-17-20-31(21-18-26)19-16-23-12-14-27(15-13-23)33(35)36/h2-15,26H,16-21H2,1H3
InChIKeyRHCIIJJODZAABQ-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.81
Rot. Bonds7

About 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one

2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one (PubChem CID 10031442) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one
PubChem CID10031442
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one
SMILESCC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C29H30N4O3/c1-22-30-29(24-8-4-2-5-9-24,25-10-6-3-7-11-25)28(34)32(22)26-17-20-31(21-18-26)19-16-23-12-14-27(15-13-23)33(35)36/h2-15,26H,16-21H2,1H3
InChIKeyRHCIIJJODZAABQ-UHFFFAOYSA-N
XLogP4.81
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
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-Allyl-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-2-(4-nitro-phenyl)-acetamide
CID 44392094
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-N-ethyl-2-(4-nitro-phenyl)-acetamide
CID 44392111
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-N-methyl-2-(4-nitro-phenyl)-acetamide
CID 44392130
N-Cyclopropyl-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-2-(4-nitro-phenyl)-acetamide
CID 44392149
2-Butyl-3-(4-nitrobenzyl)-1,3-diazaspiro[4,4]non-1-en-4-one
CID 44436445
1-(4-Benzylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
CID 4354362
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one
CID 142917545
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917552
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one
CID 142917559
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one
CID 142917599
2-Ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one
CID 142917612
3-[3-[4-(4-Aminophenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917633

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one (CID 10031442) is 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one is CC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one?
The InChIKey is RHCIIJJODZAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-22-30-29(24-8-4-2-5-9-24,25-10-6-3-7-11-25)28(34)32(22)26-17-20-31(21-18-26)19-16-23-12-14-27(15-13-23)33(35)36/h2-15,26H,16-21H2,1H3.
What are the key properties of 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one?
2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one has a molecular weight of 482.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 10031442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).