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

C28H36N2O2 — CID 68977304

IUPAC1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
SMILESCC(NC(=O)NCCc1ccc(OCc2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H36N2O2/c1-20(28-16-23-13-24(17-28)15-25(14-23)18-28)30-27(31)29-12-11-21-7-9-26(10-8-21)32-19-22-5-3-2-4-6-22/h2-10,20,23-25H,11-19H2,1H3,(H2,29,30,31)
InChIKeyHIJQUAHHUSLWPD-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.71
Rot. Bonds8

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

1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea (PubChem CID 68977304) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
PubChem CID68977304
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
SMILESCC(NC(=O)NCCc1ccc(OCc2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H36N2O2/c1-20(28-16-23-13-24(17-28)15-25(14-23)18-28)30-27(31)29-12-11-21-7-9-26(10-8-21)32-19-22-5-3-2-4-6-22/h2-10,20,23-25H,11-19H2,1H3,(H2,29,30,31)
InChIKeyHIJQUAHHUSLWPD-UHFFFAOYSA-N
XLogP5.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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

N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 7869927
2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 42562976
1-(3-hydroxybutyl)-3-[(4-phenylmethoxyphenyl)methyl]urea
CID 111337141
(2S)-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 119296149
2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfonyl]-N-(2-phenylethyl)propanamide
CID 154859573
3-(1-adamantyl)-2-hydroxy-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 59781189
N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296140
4-(methylamino)-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
CID 119735749
1-[1-(1-adamantyl)ethyl]-3-(3-oxobutyl)urea
CID 108895013
1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
CID 7068856
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7922692

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea (CID 68977304) is 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea is CC(NC(=O)NCCc1ccc(OCc2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
The InChIKey is HIJQUAHHUSLWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-20(28-16-23-13-24(17-28)15-25(14-23)18-28)30-27(31)29-12-11-21-7-9-26(10-8-21)32-19-22-5-3-2-4-6-22/h2-10,20,23-25H,11-19H2,1H3,(H2,29,30,31).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea?
1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea has a molecular weight of 432.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea is sourced from PubChem (CID 68977304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).