1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea

C17H23N3O — CID 4184572

IUPAC1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O/c21-16(19-11-12-1-3-18-4-2-12)20-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15H,5-11H2,(H2,19,20,21)
InChIKeyROGZRRBZJHPUFQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.85
Rot. Bonds3

About 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea

1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 4184572) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea
PubChem CID4184572
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O/c21-16(19-11-12-1-3-18-4-2-12)20-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15H,5-11H2,(H2,19,20,21)
InChIKeyROGZRRBZJHPUFQ-UHFFFAOYSA-N
XLogP2.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.85
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-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea (CID 4184572) is 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is ROGZRRBZJHPUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c21-16(19-11-12-1-3-18-4-2-12)20-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15H,5-11H2,(H2,19,20,21).
What are the key properties of 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea?
1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 285.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 4184572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).