5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one

C28H32N2O3 — CID 102514174

IUPAC5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one
SMILESCC(C)(C(=O)CC(CNCc1ccccc1)(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C28H32N2O3/c1-27(2,30(32)33)26(31)20-28(18-23-12-6-3-7-13-23,19-24-14-8-4-9-15-24)22-29-21-25-16-10-5-11-17-25/h3-17,29H,18-22H2,1-2H3
InChIKeyUOQTXSICDKXCJF-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.26
Rot. Bonds12

About 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one

5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one (PubChem CID 102514174) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one.

Molecular Properties

Compound Name5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one
PubChem CID102514174
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one
SMILESCC(C)(C(=O)CC(CNCc1ccccc1)(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C28H32N2O3/c1-27(2,30(32)33)26(31)20-28(18-23-12-6-3-7-13-23,19-24-14-8-4-9-15-24)22-29-21-25-16-10-5-11-17-25/h3-17,29H,18-22H2,1-2H3
InChIKeyUOQTXSICDKXCJF-UHFFFAOYSA-N
XLogP5.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one?
The IUPAC name of 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one (CID 102514174) is 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one.
What is the SMILES notation for 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one?
The canonical SMILES for 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one is CC(C)(C(=O)CC(CNCc1ccccc1)(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one?
The InChIKey is UOQTXSICDKXCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-27(2,30(32)33)26(31)20-28(18-23-12-6-3-7-13-23,19-24-14-8-4-9-15-24)22-29-21-25-16-10-5-11-17-25/h3-17,29H,18-22H2,1-2H3.
What are the key properties of 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one?
5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one has a molecular weight of 444.58 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one is sourced from PubChem (CID 102514174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).