[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone

C20H20N4O6 — CID 13112672

IUPAC[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCC(C)C1N(C(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O6/c1-13(2)18-21(19(25)14-3-7-16(8-4-14)23(27)28)11-12-22(18)20(26)15-5-9-17(10-6-15)24(29)30/h3-10,13,18H,11-12H2,1-2H3
InChIKeyAGTKYQGCSLFEOF-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.08
Rot. Bonds5

About [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone

[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 13112672) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID13112672
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCC(C)C1N(C(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O6/c1-13(2)18-21(19(25)14-3-7-16(8-4-14)23(27)28)11-12-22(18)20(26)15-5-9-17(10-6-15)24(29)30/h3-10,13,18H,11-12H2,1-2H3
InChIKeyAGTKYQGCSLFEOF-UHFFFAOYSA-N
XLogP3.08
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid
CID 3995386
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 103352434
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-nitrophenyl)methanone
CID 8948751
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[(2R)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
CID 102168314
[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
CID 102168315
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone (CID 13112672) is [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone is CC(C)C1N(C(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is AGTKYQGCSLFEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-13(2)18-21(19(25)14-3-7-16(8-4-14)23(27)28)11-12-22(18)20(26)15-5-9-17(10-6-15)24(29)30/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone?
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 412.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 13112672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).