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

C17H29N3O — CID 14322900

IUPAC1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea
SMILESO=C(NCC1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3O/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/h12-15,18H,1-11H2,(H2,19,20,21)
InChIKeyZQMNKAGVCNSSIW-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.25
Rot. Bonds3

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

1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea (PubChem CID 14322900) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea
PubChem CID14322900
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea
SMILESO=C(NCC1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3O/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/h12-15,18H,1-11H2,(H2,19,20,21)
InChIKeyZQMNKAGVCNSSIW-UHFFFAOYSA-N
XLogP2.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.25
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-(piperidin-4-ylmethyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea (CID 14322900) is 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea is O=C(NCC1CCNCC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea?
The InChIKey is ZQMNKAGVCNSSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/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/h12-15,18H,1-11H2,(H2,19,20,21).
What are the key properties of 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea?
1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea has a molecular weight of 291.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(piperidin-4-ylmethyl)urea is sourced from PubChem (CID 14322900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).