1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea

C22H31N3O — CID 130247335

IUPAC1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea
SMILESO=C(NC1CCNCC1)NC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C22H31N3O/c26-20(24-19-6-8-23-9-7-19)25-22-13-16-10-17(14-22)12-21(11-16,15-22)18-4-2-1-3-5-18/h1-5,16-17,19,23H,6-15H2,(H2,24,25,26)
InChIKeyIWQPOVJUTVSYBA-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.33
Rot. Bonds3

About 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea

1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea (PubChem CID 130247335) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea
PubChem CID130247335
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea
SMILESO=C(NC1CCNCC1)NC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C22H31N3O/c26-20(24-19-6-8-23-9-7-19)25-22-13-16-10-17(14-22)12-21(11-16,15-22)18-4-2-1-3-5-18/h1-5,16-17,19,23H,6-15H2,(H2,24,25,26)
InChIKeyIWQPOVJUTVSYBA-UHFFFAOYSA-N
XLogP3.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea?
The IUPAC name of 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea (CID 130247335) is 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea.
What is the SMILES notation for 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea?
The canonical SMILES for 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea is O=C(NC1CCNCC1)NC12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea?
The InChIKey is IWQPOVJUTVSYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c26-20(24-19-6-8-23-9-7-19)25-22-13-16-10-17(14-22)12-21(11-16,15-22)18-4-2-1-3-5-18/h1-5,16-17,19,23H,6-15H2,(H2,24,25,26).
What are the key properties of 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea?
1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea has a molecular weight of 353.51 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1-adamantyl)-3-piperidin-4-ylurea is sourced from PubChem (CID 130247335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).