3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea

C28H34N2O2 — CID 4647974

IUPAC3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea
SMILESCOc1ccc(N(CC(C)=Cc2ccccc2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H34N2O2/c1-20(12-21-6-4-3-5-7-21)19-30(25-8-10-26(32-2)11-9-25)27(31)29-28-16-22-13-23(17-28)15-24(14-22)18-28/h3-12,22-24H,13-19H2,1-2H3,(H,29,31)
InChIKeyWJEDVFFEVNGFIL-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.28
Rot. Bonds6

About 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea

3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea (PubChem CID 4647974) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea
PubChem CID4647974
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea
SMILESCOc1ccc(N(CC(C)=Cc2ccccc2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H34N2O2/c1-20(12-21-6-4-3-5-7-21)19-30(25-8-10-26(32-2)11-9-25)27(31)29-28-16-22-13-23(17-28)15-24(14-22)18-28/h3-12,22-24H,13-19H2,1-2H3,(H,29,31)
InChIKeyWJEDVFFEVNGFIL-UHFFFAOYSA-N
XLogP6.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopentyl-N-(4-methoxyphenyl)-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide
CID 42697749
N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-N-[(E)-2-methyl-3-phenylprop-2-enyl]acetamide
CID 42697314
N-(4-ethoxyphenyl)-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42697315
1-(1-adamantyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907800
N-(1-adamantyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3920584
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
2-(4-methoxyphenyl)-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(2-methylpropyl)acetamide
CID 42702376
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium
CID 7060496

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea?
The IUPAC name of 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea (CID 4647974) is 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea.
What is the SMILES notation for 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea?
The canonical SMILES for 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea is COc1ccc(N(CC(C)=Cc2ccccc2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea?
The InChIKey is WJEDVFFEVNGFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-20(12-21-6-4-3-5-7-21)19-30(25-8-10-26(32-2)11-9-25)27(31)29-28-16-22-13-23(17-28)15-24(14-22)18-28/h3-12,22-24H,13-19H2,1-2H3,(H,29,31).
What are the key properties of 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea?
3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea has a molecular weight of 430.59 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea is sourced from PubChem (CID 4647974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).