1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea

C28H44N2O4 — CID 11532957

IUPAC1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea
SMILESCCc1ccc(OCCOCCOCCCCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H44N2O4/c1-2-22-6-8-26(9-7-22)34-15-14-33-13-12-32-11-5-3-4-10-29-27(31)30-28-19-23-16-24(20-28)18-25(17-23)21-28/h6-9,23-25H,2-5,10-21H2,1H3,(H2,29,30,31)
InChIKeyZQIRMANZYPXWII-UHFFFAOYSA-N
MW472.67 g/mol
LogP5.10
Rot. Bonds15

About 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea

1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea (PubChem CID 11532957) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea
PubChem CID11532957
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Name1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea
SMILESCCc1ccc(OCCOCCOCCCCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H44N2O4/c1-2-22-6-8-26(9-7-22)34-15-14-33-13-12-32-11-5-3-4-10-29-27(31)30-28-19-23-16-24(20-28)18-25(17-23)21-28/h6-9,23-25H,2-5,10-21H2,1H3,(H2,29,30,31)
InChIKeyZQIRMANZYPXWII-UHFFFAOYSA-N
XLogP5.10
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-1-Adamantan-1-yl-3-[4-(4-methoxyphenoxy)cyclohexyl]-urea
CID 11553060
1-(1-Adamantyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 11596176
1-(1-Adamantyl)-3-[4-(3,5-difluorophenoxy)cyclohexyl]urea
CID 11603817
1-Adamantan-1-yl-3-[4-(4-fluorophenoxy)butyl]urea
CID 16756389
1-(1-Adamantyl)-3-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]urea
CID 118719463
1-(1-Adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 3847669
4-(3-Adamantan-1-yl-ureido)butyric Acid 4-Ethoxycarbonylmethylphenyl Ester
CID 11212905
4-(3-Adamantan-1-yl-ureido)-butyric acid 4-(2-ethoxycarbonyl-vinyl)-phenyl ester
CID 11340005
cis-1-Adamantan-1-yl-3-[4-(2,6-difluoro-4-isopropoxybenzyloxy)cyclohexyl]urea
CID 11641460
1-(2-Adamantan-1-yl-ethyl)-3-[2-(4-benzyloxy-phenyl)-ethyl]-urea
CID 25014862
1-(1-Adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea
CID 59168645
[[4-[2-(2-Ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate
CID 59168758

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea (CID 11532957) is 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea is CCc1ccc(OCCOCCOCCCCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea?
The InChIKey is ZQIRMANZYPXWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-2-22-6-8-26(9-7-22)34-15-14-33-13-12-32-11-5-3-4-10-29-27(31)30-28-19-23-16-24(20-28)18-25(17-23)21-28/h6-9,23-25H,2-5,10-21H2,1H3,(H2,29,30,31).
What are the key properties of 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea?
1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea has a molecular weight of 472.67 g/mol, XLogP of 5.10, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea is sourced from PubChem (CID 11532957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).