1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea

C22H30N2O2 — CID 108907609

IUPAC1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
SMILESCOc1ccc(/C=C/NC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O2/c1-15(22-12-17-9-18(13-22)11-19(10-17)14-22)24-21(25)23-8-7-16-3-5-20(26-2)6-4-16/h3-8,15,17-19H,9-14H2,1-2H3,(H2,23,24,25)/b8-7+
InChIKeyJAJGPIIUPHBAQL-BQYQJAHWSA-N
MW354.49 g/mol
LogP4.57
Rot. Bonds5

About 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea

1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea (PubChem CID 108907609) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
PubChem CID108907609
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
SMILESCOc1ccc(/C=C/NC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O2/c1-15(22-12-17-9-18(13-22)11-19(10-17)14-22)24-21(25)23-8-7-16-3-5-20(26-2)6-4-16/h3-8,15,17-19H,9-14H2,1-2H3,(H2,23,24,25)/b8-7+
InChIKeyJAJGPIIUPHBAQL-BQYQJAHWSA-N
XLogP4.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-adamantyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907800
1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
CID 108906493
1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108910942
N-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 9046358
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108908365
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7929601
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108907604
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608
1-cyclohexyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907580

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea (CID 108907609) is 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea is COc1ccc(/C=C/NC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The InChIKey is JAJGPIIUPHBAQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15(22-12-17-9-18(13-22)11-19(10-17)14-22)24-21(25)23-8-7-16-3-5-20(26-2)6-4-16/h3-8,15,17-19H,9-14H2,1-2H3,(H2,23,24,25)/b8-7+.
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea has a molecular weight of 354.49 g/mol, XLogP of 4.57, 5 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-[(E)-2-(4-methoxyphenyl)ethenyl]urea is sourced from PubChem (CID 108907609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).