1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea

C23H34N2O4 — CID 23631654

IUPAC1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea
SMILESCCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H34N2O4/c1-2-27-7-8-28-9-10-29-21-5-3-20(4-6-21)24-22(26)25-23-14-17-11-18(15-23)13-19(12-17)16-23/h3-6,17-19H,2,7-16H2,1H3,(H2,24,25,26)
InChIKeyYGPOWVXRZIFBIU-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.21
Rot. Bonds10

About 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea

1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea (PubChem CID 23631654) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea
PubChem CID23631654
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea
SMILESCCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H34N2O4/c1-2-27-7-8-28-9-10-29-21-5-3-20(4-6-21)24-22(26)25-23-14-17-11-18(15-23)13-19(12-17)16-23/h3-6,17-19H,2,7-16H2,1H3,(H2,24,25,26)
InChIKeyYGPOWVXRZIFBIU-UHFFFAOYSA-N
XLogP4.21
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea (CID 23631654) is 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea is CCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea?
The InChIKey is YGPOWVXRZIFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-2-27-7-8-28-9-10-29-21-5-3-20(4-6-21)24-22(26)25-23-14-17-11-18(15-23)13-19(12-17)16-23/h3-6,17-19H,2,7-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea?
1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea has a molecular weight of 402.54 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]urea is sourced from PubChem (CID 23631654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).