1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea

C22H31N3O3 — CID 71786821

IUPAC1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(C(=O)c2ccoc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O3/c26-20(19-3-6-28-14-19)25-4-1-15(2-5-25)13-23-21(27)24-22-10-16-7-17(11-22)9-18(8-16)12-22/h3,6,14-18H,1-2,4-5,7-13H2,(H2,23,24,27)
InChIKeyQHWVZHZPHOQDJF-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.40
Rot. Bonds4

About 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea

1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea (PubChem CID 71786821) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea
PubChem CID71786821
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(C(=O)c2ccoc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O3/c26-20(19-3-6-28-14-19)25-4-1-15(2-5-25)13-23-21(27)24-22-10-16-7-17(11-22)9-18(8-16)12-22/h3,6,14-18H,1-2,4-5,7-13H2,(H2,23,24,27)
InChIKeyQHWVZHZPHOQDJF-UHFFFAOYSA-N
XLogP3.40
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea (CID 71786821) is 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea is O=C(NCC1CCN(C(=O)c2ccoc2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea?
The InChIKey is QHWVZHZPHOQDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-20(19-3-6-28-14-19)25-4-1-15(2-5-25)13-23-21(27)24-22-10-16-7-17(11-22)9-18(8-16)12-22/h3,6,14-18H,1-2,4-5,7-13H2,(H2,23,24,27).
What are the key properties of 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea?
1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea has a molecular weight of 385.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 71786821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).