1-(1-adamantyl)-3-(3-phenylpropyl)urea

C20H28N2O — CID 2982952

IUPAC1-(1-adamantyl)-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O/c23-19(21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-3,5-6,16-18H,4,7-14H2,(H2,21,22,23)
InChIKeyDLHYGFYTVIBNSH-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.89
Rot. Bonds5

About 1-(1-adamantyl)-3-(3-phenylpropyl)urea

1-(1-adamantyl)-3-(3-phenylpropyl)urea (PubChem CID 2982952) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-phenylpropyl)urea
PubChem CID2982952
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-(1-adamantyl)-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O/c23-19(21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-3,5-6,16-18H,4,7-14H2,(H2,21,22,23)
InChIKeyDLHYGFYTVIBNSH-UHFFFAOYSA-N
XLogP3.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3-phenylpropyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3-phenylpropyl)urea (CID 2982952) is 1-(1-adamantyl)-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(3-phenylpropyl)urea?
The InChIKey is DLHYGFYTVIBNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c23-19(21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-3,5-6,16-18H,4,7-14H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-(3-phenylpropyl)urea?
1-(1-adamantyl)-3-(3-phenylpropyl)urea has a molecular weight of 312.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-phenylpropyl)urea is sourced from PubChem (CID 2982952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).