1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea

C25H38N2O2 — CID 108877540

IUPAC1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(C(C)(C)C)c1
InChIInChI=1S/C25H38N2O2/c1-16-6-7-22(21(8-16)24(3,4)5)29-15-26-23(28)27-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h6-8,17-20H,9-15H2,1-5H3,(H2,26,27,28)
InChIKeyFLOUTNDUWRVRFP-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.53
Rot. Bonds5

About 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea

1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea (PubChem CID 108877540) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
PubChem CID108877540
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(C(C)(C)C)c1
InChIInChI=1S/C25H38N2O2/c1-16-6-7-22(21(8-16)24(3,4)5)29-15-26-23(28)27-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h6-8,17-20H,9-15H2,1-5H3,(H2,26,27,28)
InChIKeyFLOUTNDUWRVRFP-UHFFFAOYSA-N
XLogP5.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea (CID 108877540) is 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(C(C)(C)C)c1.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
The InChIKey is FLOUTNDUWRVRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-16-6-7-22(21(8-16)24(3,4)5)29-15-26-23(28)27-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h6-8,17-20H,9-15H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea has a molecular weight of 398.59 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108877540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).