1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea

C20H33N3O2 — CID 24849911

IUPAC1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea
SMILESCCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H33N3O2/c1-2-3-18(24)23-6-4-17(5-7-23)21-19(25)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H2,21,22,25)
InChIKeyCSYGZIDKTHDUHB-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.05
Rot. Bonds4

About 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea

1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea (PubChem CID 24849911) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea
PubChem CID24849911
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea
SMILESCCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H33N3O2/c1-2-3-18(24)23-6-4-17(5-7-23)21-19(25)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H2,21,22,25)
InChIKeyCSYGZIDKTHDUHB-UHFFFAOYSA-N
XLogP3.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea (CID 24849911) is 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea is CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea?
The InChIKey is CSYGZIDKTHDUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-2-3-18(24)23-6-4-17(5-7-23)21-19(25)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H2,21,22,25).
What are the key properties of 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea?
1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea has a molecular weight of 347.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(1-butanoylpiperidin-4-yl)urea is sourced from PubChem (CID 24849911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).