1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea

C27H42N2O4 — CID 59168645

IUPAC1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea
SMILESO=C(NCCCCCOCCOCCOCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H42N2O4/c30-26(29-27-18-23-15-24(19-27)17-25(16-23)20-27)28-9-5-2-6-10-31-11-12-32-13-14-33-21-22-7-3-1-4-8-22/h1,3-4,7-8,23-25H,2,5-6,9-21H2,(H2,28,29,30)
InChIKeyPGTULNLLRGOVPR-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.67
Rot. Bonds15

About 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea

1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea (PubChem CID 59168645) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea
PubChem CID59168645
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea
SMILESO=C(NCCCCCOCCOCCOCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H42N2O4/c30-26(29-27-18-23-15-24(19-27)17-25(16-23)20-27)28-9-5-2-6-10-31-11-12-32-13-14-33-21-22-7-3-1-4-8-22/h1,3-4,7-8,23-25H,2,5-6,9-21H2,(H2,28,29,30)
InChIKeyPGTULNLLRGOVPR-UHFFFAOYSA-N
XLogP4.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.67
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-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea (CID 59168645) is 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea is O=C(NCCCCCOCCOCCOCc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea?
The InChIKey is PGTULNLLRGOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c30-26(29-27-18-23-15-24(19-27)17-25(16-23)20-27)28-9-5-2-6-10-31-11-12-32-13-14-33-21-22-7-3-1-4-8-22/h1,3-4,7-8,23-25H,2,5-6,9-21H2,(H2,28,29,30).
What are the key properties of 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea?
1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea has a molecular weight of 458.64 g/mol, XLogP of 4.67, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]urea is sourced from PubChem (CID 59168645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).