1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea

C18H30N2O — CID 108910942

IUPAC1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30N2O/c1-12(2)4-5-19-17(21)20-13(3)18-9-14-6-15(10-18)8-16(7-14)11-18/h4-5,12-16H,6-11H2,1-3H3,(H2,19,20,21)/b5-4+
InChIKeyIKRRWHJEEBXBLX-SNAWJCMRSA-N
MW290.45 g/mol
LogP4.06
Rot. Bonds4

About 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea

1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea (PubChem CID 108910942) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
PubChem CID108910942
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30N2O/c1-12(2)4-5-19-17(21)20-13(3)18-9-14-6-15(10-18)8-16(7-14)11-18/h4-5,12-16H,6-11H2,1-3H3,(H2,19,20,21)/b5-4+
InChIKeyIKRRWHJEEBXBLX-SNAWJCMRSA-N
XLogP4.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907609
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
CID 108906493
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[1-(1-adamantyl)ethyl]-2-methoxypropanamide
CID 47300282
N-[(1S)-1-(1-adamantyl)ethyl]-2,2-dichloropropanamide
CID 7741613
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
(1R)-N-[(1S)-1-(1-adamantyl)ethyl]-2,2-dichlorocyclopropane-1-carboxamide
CID 7929494
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
CID 7068856
1-[1-(1-adamantyl)ethyl]-3-(3-oxobutyl)urea
CID 108895013

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea (CID 108910942) is 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea is CC(C)/C=C/NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea?
The InChIKey is IKRRWHJEEBXBLX-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H30N2O/c1-12(2)4-5-19-17(21)20-13(3)18-9-14-6-15(10-18)8-16(7-14)11-18/h4-5,12-16H,6-11H2,1-3H3,(H2,19,20,21)/b5-4+.
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea?
1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea has a molecular weight of 290.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea is sourced from PubChem (CID 108910942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).