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

C18H24N4O7 — CID 108890412

IUPAC1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCCOC(CNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCC
InChIInChI=1S/C18H24N4O7/c1-3-28-15(29-4-2)11-20-18(25)19-8-5-9-21-16(23)13-7-6-12(22(26)27)10-14(13)17(21)24/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H2,19,20,25)
InChIKeyDPKWIAOKMCHKCD-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.28
Rot. Bonds11

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

1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890412) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890412
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCCOC(CNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCC
InChIInChI=1S/C18H24N4O7/c1-3-28-15(29-4-2)11-20-18(25)19-8-5-9-21-16(23)13-7-6-12(22(26)27)10-14(13)17(21)24/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H2,19,20,25)
InChIKeyDPKWIAOKMCHKCD-UHFFFAOYSA-N
XLogP1.28
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108890185
1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890330
1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890138
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108890183
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-(4-acetylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890162
1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890359

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890412) is 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is CCOC(CNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is DPKWIAOKMCHKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O7/c1-3-28-15(29-4-2)11-20-18(25)19-8-5-9-21-16(23)13-7-6-12(22(26)27)10-14(13)17(21)24/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 408.41 g/mol, XLogP of 1.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).