1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea

C20H27ClN2O2 — CID 5295912

IUPAC1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea
SMILESO=C(NCCOCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27ClN2O2/c21-18-3-1-14(2-4-18)13-25-6-5-22-19(24)23-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-13H2,(H2,22,23,24)
InChIKeyICJJSSJGQCASTL-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.12
Rot. Bonds6

About 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea

1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea (PubChem CID 5295912) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea
PubChem CID5295912
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea
SMILESO=C(NCCOCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27ClN2O2/c21-18-3-1-14(2-4-18)13-25-6-5-22-19(24)23-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-13H2,(H2,22,23,24)
InChIKeyICJJSSJGQCASTL-UHFFFAOYSA-N
XLogP4.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-[(4-chlorophenyl)methoxy]ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea (CID 5295912) is 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea is O=C(NCCOCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea?
The InChIKey is ICJJSSJGQCASTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c21-18-3-1-14(2-4-18)13-25-6-5-22-19(24)23-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-13H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea?
1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea has a molecular weight of 362.90 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-[(4-chlorophenyl)methoxy]ethyl]urea is sourced from PubChem (CID 5295912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).