1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea

C17H26N4O — CID 5062873

IUPAC1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)
InChIKeyJODLYBRKXRTSIK-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.54
Rot. Bonds5

About 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea

1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 5062873) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID5062873
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)
InChIKeyJODLYBRKXRTSIK-UHFFFAOYSA-N
XLogP2.54
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-Adamantyl)-1H-imidazole
CID 323381
1,3-Di(tricyclo(3.3.1.1~3,7~)decan-1-yl)-1H-imidazol-3-ium chloride
CID 2734915
1,3-Bis(tricyclo[3.3.1.13,7]dec-1-yl)-1H-imidazolium
CID 2734916
N-(1-adamantyl)-2-[(1-methyl-2-imidazolyl)thio]acetamide
CID 3000189
N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide
CID 2886018
1-(Adamantyl)-2-methylimidazole
CID 15502851
1-(3-fluoroadamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 177933000
(3r,5r,7r)-N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)adamantane-1-carboxamide
CID 49621091
1-[(1S)-1-cyclohexylethyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 97583725
1-(3-ethyladamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 172308163
1-[2-(adamantan-1-yl)ethyl]-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 172308164
1-[3-(5-methyl-1H-imidazol-1-yl)propyl]-3-(3-methyladamantan-1-yl)urea
CID 172308165

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea (CID 5062873) is 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is JODLYBRKXRTSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22).
What are the key properties of 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea?
1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 302.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 5062873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).