1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea

C19H24N2O3 — CID 2883649

IUPAC1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3/c22-18(20-10-12-1-2-16-17(6-12)24-11-23-16)21-19-7-13-3-14(8-19)5-15(4-13)9-19/h1-2,6,13-15H,3-5,7-11H2,(H2,20,21,22)
InChIKeyYIUXOBFPBUZPRP-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.18
Rot. Bonds3

About 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea

1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea (PubChem CID 2883649) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea
PubChem CID2883649
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3/c22-18(20-10-12-1-2-16-17(6-12)24-11-23-16)21-19-7-13-3-14(8-19)5-15(4-13)9-19/h1-2,6,13-15H,3-5,7-11H2,(H2,20,21,22)
InChIKeyYIUXOBFPBUZPRP-UHFFFAOYSA-N
XLogP3.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.18
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-(1,3-benzodioxol-5-ylmethyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea (CID 2883649) is 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea is O=C(NCc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea?
The InChIKey is YIUXOBFPBUZPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-18(20-10-12-1-2-16-17(6-12)24-11-23-16)21-19-7-13-3-14(8-19)5-15(4-13)9-19/h1-2,6,13-15H,3-5,7-11H2,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea?
1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea has a molecular weight of 328.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea is sourced from PubChem (CID 2883649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).