1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea

C24H29N3O5 — CID 108873604

IUPAC1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCCOc1ccc(C)cc1C(C)NC(=O)Nc1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C24H29N3O5/c1-5-32-21-10-7-15(2)13-19(21)16(3)25-24(30)26-17-8-9-18-20(14-17)23(29)27(22(18)28)11-6-12-31-4/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H2,25,26,30)
InChIKeyQKYHCUGUYDOACX-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.91
Rot. Bonds9

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

1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108873604) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108873604
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCCOc1ccc(C)cc1C(C)NC(=O)Nc1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C24H29N3O5/c1-5-32-21-10-7-15(2)13-19(21)16(3)25-24(30)26-17-8-9-18-20(14-17)23(29)27(22(18)28)11-6-12-31-4/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H2,25,26,30)
InChIKeyQKYHCUGUYDOACX-UHFFFAOYSA-N
XLogP3.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
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

2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(3-methoxyphenyl)urea
CID 108869124
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873601
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
[4-[1-(2-ethoxy-5-methylphenyl)ethylcarbamoylamino]phenyl] ethyl carbonate
CID 108865505
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873554
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55388741
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108873604) is 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is CCOc1ccc(C)cc1C(C)NC(=O)Nc1ccc2c(c1)C(=O)N(CCCOC)C2=O.
What is the InChIKey of 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is QKYHCUGUYDOACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-5-32-21-10-7-15(2)13-19(21)16(3)25-24(30)26-17-8-9-18-20(14-17)23(29)27(22(18)28)11-6-12-31-4/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H2,25,26,30).
What are the key properties of 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 439.51 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108873604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).