1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea

C21H23N3O5 — CID 108873554

IUPAC1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NCCc3ccc(O)cc3)cc2C1=O
InChIInChI=1S/C21H23N3O5/c1-29-12-2-11-24-19(26)17-8-5-15(13-18(17)20(24)27)23-21(28)22-10-9-14-3-6-16(25)7-4-14/h3-8,13,25H,2,9-12H2,1H3,(H2,22,23,28)
InChIKeyNDIISFKXTDZIHP-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.39
Rot. Bonds8

About 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea

1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108873554) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108873554
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NCCc3ccc(O)cc3)cc2C1=O
InChIInChI=1S/C21H23N3O5/c1-29-12-2-11-24-19(26)17-8-5-15(13-18(17)20(24)27)23-21(28)22-10-9-14-3-6-16(25)7-4-14/h3-8,13,25H,2,9-12H2,1H3,(H2,22,23,28)
InChIKeyNDIISFKXTDZIHP-UHFFFAOYSA-N
XLogP2.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873798
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
N-[2-(4-fluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9210461
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
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
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
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873601
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperidine-1-carboxamide
CID 108873703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108873554) is 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is COCCCN1C(=O)c2ccc(NC(=O)NCCc3ccc(O)cc3)cc2C1=O.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is NDIISFKXTDZIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-29-12-2-11-24-19(26)17-8-5-15(13-18(17)20(24)27)23-21(28)22-10-9-14-3-6-16(25)7-4-14/h3-8,13,25H,2,9-12H2,1H3,(H2,22,23,28).
What are the key properties of 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 397.43 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108873554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).