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

C19H27N3O6 — CID 108873877

IUPAC1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCCOC(CNC(=O)Nc1ccc2c(c1)C(=O)N(CCCOC)C2=O)OCC
InChIInChI=1S/C19H27N3O6/c1-4-27-16(28-5-2)12-20-19(25)21-13-7-8-14-15(11-13)18(24)22(17(14)23)9-6-10-26-3/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H2,20,21,25)
InChIKeyQLOJGYCIRXATCX-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.84
Rot. Bonds11

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

1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108873877) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108873877
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCCOC(CNC(=O)Nc1ccc2c(c1)C(=O)N(CCCOC)C2=O)OCC
InChIInChI=1S/C19H27N3O6/c1-4-27-16(28-5-2)12-20-19(25)21-13-7-8-14-15(11-13)18(24)22(17(14)23)9-6-10-26-3/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H2,20,21,25)
InChIKeyQLOJGYCIRXATCX-UHFFFAOYSA-N
XLogP1.84
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873554
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873604
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873601
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]azepane-1-carboxamide
CID 108873671
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890412
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873798

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108873877) is 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is CCOC(CNC(=O)Nc1ccc2c(c1)C(=O)N(CCCOC)C2=O)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is QLOJGYCIRXATCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-4-27-16(28-5-2)12-20-19(25)21-13-7-8-14-15(11-13)18(24)22(17(14)23)9-6-10-26-3/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 393.44 g/mol, XLogP of 1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108873877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).