1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

C20H32N4O — CID 178064415

IUPAC1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32N4O/c1-14-12-21-13-24(14)5-3-4-22-19(25)23-15(2)20-9-16-6-17(10-20)8-18(7-16)11-20/h12-13,15-18H,3-11H2,1-2H3,(H2,22,23,25)
InChIKeyJXVUXIMILKHRMX-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.49
Rot. Bonds6

About 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 178064415) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID178064415
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32N4O/c1-14-12-21-13-24(14)5-3-4-22-19(25)23-15(2)20-9-16-6-17(10-20)8-18(7-16)11-20/h12-13,15-18H,3-11H2,1-2H3,(H2,22,23,25)
InChIKeyJXVUXIMILKHRMX-UHFFFAOYSA-N
XLogP3.49
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 178064415) is 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is Cc1cncn1CCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is JXVUXIMILKHRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-14-12-21-13-24(14)5-3-4-22-19(25)23-15(2)20-9-16-6-17(10-20)8-18(7-16)11-20/h12-13,15-18H,3-11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 344.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 178064415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).