1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea

C15H25N3O2 — CID 71792717

IUPAC1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea
SMILESO=C(NCC#CCN1CCOCC1)NC1CCCCC1
InChIInChI=1S/C15H25N3O2/c19-15(17-14-6-2-1-3-7-14)16-8-4-5-9-18-10-12-20-13-11-18/h14H,1-3,6-13H2,(H2,16,17,19)
InChIKeyROCMZOZHMVLFMA-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.95
Rot. Bonds3

About 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea

1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea (PubChem CID 71792717) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea
PubChem CID71792717
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea
SMILESO=C(NCC#CCN1CCOCC1)NC1CCCCC1
InChIInChI=1S/C15H25N3O2/c19-15(17-14-6-2-1-3-7-14)16-8-4-5-9-18-10-12-20-13-11-18/h14H,1-3,6-13H2,(H2,16,17,19)
InChIKeyROCMZOZHMVLFMA-UHFFFAOYSA-N
XLogP0.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The IUPAC name of 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea (CID 71792717) is 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The canonical SMILES for 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea is O=C(NCC#CCN1CCOCC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The InChIKey is ROCMZOZHMVLFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c19-15(17-14-6-2-1-3-7-14)16-8-4-5-9-18-10-12-20-13-11-18/h14H,1-3,6-13H2,(H2,16,17,19).
What are the key properties of 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea?
1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea has a molecular weight of 279.38 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-morpholin-4-ylbut-2-ynyl)urea is sourced from PubChem (CID 71792717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).