1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

C21H30N2O3 — CID 3847669

IUPAC1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H30N2O3/c1-25-18-4-3-14(10-19(18)26-2)5-6-22-20(24)23-21-11-15-7-16(12-21)9-17(8-15)13-21/h3-4,10,15-17H,5-9,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyKJIQNGVWRLEYGX-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.51
Rot. Bonds6

About 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 3847669) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID3847669
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H30N2O3/c1-25-18-4-3-14(10-19(18)26-2)5-6-22-20(24)23-21-11-15-7-16(12-21)9-17(8-15)13-21/h3-4,10,15-17H,5-9,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyKJIQNGVWRLEYGX-UHFFFAOYSA-N
XLogP3.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.51
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-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 3847669) is 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is KJIQNGVWRLEYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-18-4-3-14(10-19(18)26-2)5-6-22-20(24)23-21-11-15-7-16(12-21)9-17(8-15)13-21/h3-4,10,15-17H,5-9,11-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-(1-adamantyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 358.48 g/mol, XLogP of 3.51, 6 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-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 3847669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).