3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea

C28H42N2O6 — CID 54188863

IUPAC3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCOCCOC)cc1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C28H42N2O6/c1-5-6-7-8-9-16-30(28(31)29-26-15-14-25(33-3)21-27(26)34-4)22-23-10-12-24(13-11-23)36-20-19-35-18-17-32-2/h10-15,21H,5-9,16-20,22H2,1-4H3,(H,29,31)
InChIKeyPHBJSNPMQSLPLA-UHFFFAOYSA-N
MW502.65 g/mol
LogP5.75
Rot. Bonds18

About 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea

3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea (PubChem CID 54188863) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
PubChem CID54188863
Molecular FormulaC28H42N2O6
Molecular Weight502.65 g/mol
Exact Mass502.30
IUPAC Name3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCOCCOC)cc1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C28H42N2O6/c1-5-6-7-8-9-16-30(28(31)29-26-15-14-25(33-3)21-27(26)34-4)22-23-10-12-24(13-11-23)36-20-19-35-18-17-32-2/h10-15,21H,5-9,16-20,22H2,1-4H3,(H,29,31)
InChIKeyPHBJSNPMQSLPLA-UHFFFAOYSA-N
XLogP5.75
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 19934045
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
CID 67686131
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea
CID 19934082
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 67750889

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea (CID 54188863) is 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea is CCCCCCCN(Cc1ccc(OCCOCCOC)cc1)C(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea?
The InChIKey is PHBJSNPMQSLPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-5-6-7-8-9-16-30(28(31)29-26-15-14-25(33-3)21-27(26)34-4)22-23-10-12-24(13-11-23)36-20-19-35-18-17-32-2/h10-15,21H,5-9,16-20,22H2,1-4H3,(H,29,31).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea?
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea has a molecular weight of 502.65 g/mol, XLogP of 5.75, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea is sourced from PubChem (CID 54188863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).