1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea

C16H28N2O3 — CID 108870433

IUPAC1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)NCC12CC3CC(CC(C3)C1)C2)OC
InChIInChI=1S/C16H28N2O3/c1-20-14(21-2)9-17-15(19)18-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyKUDWKHXIIYYBCT-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.12
Rot. Bonds6

About 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea

1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea (PubChem CID 108870433) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea
PubChem CID108870433
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)NCC12CC3CC(CC(C3)C1)C2)OC
InChIInChI=1S/C16H28N2O3/c1-20-14(21-2)9-17-15(19)18-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyKUDWKHXIIYYBCT-UHFFFAOYSA-N
XLogP2.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea (CID 108870433) is 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea is COC(CNC(=O)NCC12CC3CC(CC(C3)C1)C2)OC.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea?
The InChIKey is KUDWKHXIIYYBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-20-14(21-2)9-17-15(19)18-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea?
1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea has a molecular weight of 296.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea is sourced from PubChem (CID 108870433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).