1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

C22H24N4O5 — CID 108890359

IUPAC1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C22H24N4O5/c1-3-14(2)16-7-4-5-8-19(16)24-22(29)23-11-6-12-25-20(27)17-10-9-15(26(30)31)13-18(17)21(25)28/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H2,23,24,29)
InChIKeyKJGGCZNKQMTUHZ-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.92
Rot. Bonds8

About 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890359) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890359
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C22H24N4O5/c1-3-14(2)16-7-4-5-8-19(16)24-22(29)23-11-6-12-25-20(27)17-10-9-15(26(30)31)13-18(17)21(25)28/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H2,23,24,29)
InChIKeyKJGGCZNKQMTUHZ-UHFFFAOYSA-N
XLogP3.92
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890263
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890272
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
1-(2,6-difluorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890215
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
1-(4-acetylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890162
1-(3,5-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890309

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890359) is 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is CCC(C)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is KJGGCZNKQMTUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-14(2)16-7-4-5-8-19(16)24-22(29)23-11-6-12-25-20(27)17-10-9-15(26(30)31)13-18(17)21(25)28/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H2,23,24,29).
What are the key properties of 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 424.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).