1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea

C23H31N3O3 — CID 164620450

IUPAC1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H31N3O3/c27-21(26-8-2-1-3-9-26)16-4-6-19(7-5-16)24-22(28)25-20-17-10-15-11-18(20)14-23(29,12-15)13-17/h4-7,15,17-18,20,29H,1-3,8-14H2,(H2,24,25,28)
InChIKeyXBNLAJJBQNSKET-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.37
Rot. Bonds3

About 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea

1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea (PubChem CID 164620450) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
PubChem CID164620450
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H31N3O3/c27-21(26-8-2-1-3-9-26)16-4-6-19(7-5-16)24-22(28)25-20-17-10-15-11-18(20)14-23(29,12-15)13-17/h4-7,15,17-18,20,29H,1-3,8-14H2,(H2,24,25,28)
InChIKeyXBNLAJJBQNSKET-UHFFFAOYSA-N
XLogP3.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea (CID 164620450) is 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea?
The InChIKey is XBNLAJJBQNSKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-21(26-8-2-1-3-9-26)16-4-6-19(7-5-16)24-22(28)25-20-17-10-15-11-18(20)14-23(29,12-15)13-17/h4-7,15,17-18,20,29H,1-3,8-14H2,(H2,24,25,28).
What are the key properties of 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea?
1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea has a molecular weight of 397.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 164620450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).