1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

C19H24N2O3 — CID 2956027

IUPAC1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3/c22-18(20-15-1-2-16-17(8-15)24-4-3-23-16)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-2,8,12-14H,3-7,9-11H2,(H2,20,21,22)
InChIKeyKGNFUQPAMPXCDD-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.55
Rot. Bonds2

About 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 2956027) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID2956027
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3/c22-18(20-15-1-2-16-17(8-15)24-4-3-23-16)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-2,8,12-14H,3-7,9-11H2,(H2,20,21,22)
InChIKeyKGNFUQPAMPXCDD-UHFFFAOYSA-N
XLogP3.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.55
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-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 2956027) is 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is KGNFUQPAMPXCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-18(20-15-1-2-16-17(8-15)24-4-3-23-16)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-2,8,12-14H,3-7,9-11H2,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 328.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 2956027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).