1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea

C28H36N2O2 — CID 25014862

IUPAC1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
SMILESO=C(NCCc1ccc(OCc2ccccc2)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H36N2O2/c31-27(30-13-11-28-17-23-14-24(18-28)16-25(15-23)19-28)29-12-10-21-6-8-26(9-7-21)32-20-22-4-2-1-3-5-22/h1-9,23-25H,10-20H2,(H2,29,30,31)
InChIKeyCTJRGNPKWPMBEO-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.71
Rot. Bonds9

About 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea

1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea (PubChem CID 25014862) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
PubChem CID25014862
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
SMILESO=C(NCCc1ccc(OCc2ccccc2)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H36N2O2/c31-27(30-13-11-28-17-23-14-24(18-28)16-25(15-23)19-28)29-12-10-21-6-8-26(9-7-21)32-20-22-4-2-1-3-5-22/h1-9,23-25H,10-20H2,(H2,29,30,31)
InChIKeyCTJRGNPKWPMBEO-UHFFFAOYSA-N
XLogP5.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-Adamantan-1-yl-3-[4-(4-fluorophenoxy)butyl]urea
CID 16756389
1-(1-Adamantyl)-3-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]urea
CID 118719463
N-(1-adamantylmethyl)-3-(4-methoxyphenyl)propanamide
CID 3892355
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
1-Adamantan-1-yl-3-(5-{2-[2-(4-ethylphenoxy)ethoxy]ethoxy}pentyl)urea
CID 11532957
cis-1-Adamantan-1-yl-3-[4-(2,6-difluoro-4-isopropoxybenzyloxy)cyclohexyl]urea
CID 11641460
4-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-hydroxy-butyramide
CID 25109344
4-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-oxo-butyramide
CID 44590339
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]adamantane-1-carboxamide
CID 145963813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea (CID 25014862) is 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea is O=C(NCCc1ccc(OCc2ccccc2)cc1)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
The InChIKey is CTJRGNPKWPMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c31-27(30-13-11-28-17-23-14-24(18-28)16-25(15-23)19-28)29-12-10-21-6-8-26(9-7-21)32-20-22-4-2-1-3-5-22/h1-9,23-25H,10-20H2,(H2,29,30,31).
What are the key properties of 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea has a molecular weight of 432.61 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea is sourced from PubChem (CID 25014862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).