1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

C20H19FN4O5 — CID 108890330

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O5/c21-14-4-2-13(3-5-14)8-10-23-20(28)22-9-1-11-24-18(26)16-7-6-15(25(29)30)12-17(16)19(24)27/h2-7,12H,1,8-11H2,(H2,22,23,28)
InChIKeyOYBYAWYASMMRDF-UHFFFAOYSA-N
MW414.39 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890330) has the molecular formula C20H19FN4O5 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890330
Molecular FormulaC20H19FN4O5
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O5/c21-14-4-2-13(3-5-14)8-10-23-20(28)22-9-1-11-24-18(26)16-7-6-15(25(29)30)12-17(16)19(24)27/h2-7,12H,1,8-11H2,(H2,22,23,28)
InChIKeyOYBYAWYASMMRDF-UHFFFAOYSA-N
XLogP2.26
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.26
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

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-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108890185
1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108890183
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-(3,5-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890309
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890412
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890330) is 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is OYBYAWYASMMRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5/c21-14-4-2-13(3-5-14)8-10-23-20(28)22-9-1-11-24-18(26)16-7-6-15(25(29)30)12-17(16)19(24)27/h2-7,12H,1,8-11H2,(H2,22,23,28).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 414.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).