1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea

C16H24N4O — CID 6458997

IUPAC1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESO=C(NCCc1cnc[nH]1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4O/c21-15(18-2-1-14-9-17-10-19-14)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,19)(H2,18,20,21)
InChIKeyNCSLCWSQFHUZTO-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.22
Rot. Bonds4

About 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea

1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 6458997) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
PubChem CID6458997
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESO=C(NCCc1cnc[nH]1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4O/c21-15(18-2-1-14-9-17-10-19-14)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,19)(H2,18,20,21)
InChIKeyNCSLCWSQFHUZTO-UHFFFAOYSA-N
XLogP2.22
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea (CID 6458997) is 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea is O=C(NCCc1cnc[nH]1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The InChIKey is NCSLCWSQFHUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c21-15(18-2-1-14-9-17-10-19-14)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,19)(H2,18,20,21).
What are the key properties of 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea?
1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 288.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 6458997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).