3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea

C25H46N4O3 — CID 163547591

IUPAC3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea
SMILESC#CCCCN(C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C25H46N4O3/c1-11-12-13-14-27(20-17-24(6,7)29(32-10)25(8,9)18-20)21(30)26-19-15-22(2,3)28(31)23(4,5)16-19/h1,19-20,31H,12-18H2,2-10H3,(H,26,30)
InChIKeyFGJOBUNIOCLXPM-UHFFFAOYSA-N
MW450.67 g/mol
LogP4.41
Rot. Bonds6

About 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea

3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea (PubChem CID 163547591) has the molecular formula C25H46N4O3 and a molecular weight of 450.67 g/mol. Its IUPAC name is 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea.

Molecular Properties

Compound Name3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea
PubChem CID163547591
Molecular FormulaC25H46N4O3
Molecular Weight450.67 g/mol
Exact Mass450.36
IUPAC Name3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea
SMILESC#CCCCN(C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C25H46N4O3/c1-11-12-13-14-27(20-17-24(6,7)29(32-10)25(8,9)18-20)21(30)26-19-15-22(2,3)28(31)23(4,5)16-19/h1,19-20,31H,12-18H2,2-10H3,(H,26,30)
InChIKeyFGJOBUNIOCLXPM-UHFFFAOYSA-N
XLogP4.41
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea?
The IUPAC name of 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea (CID 163547591) is 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea.
What is the SMILES notation for 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea?
The canonical SMILES for 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea is C#CCCCN(C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)C1CC(C)(C)N(OC)C(C)(C)C1.
What is the InChIKey of 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea?
The InChIKey is FGJOBUNIOCLXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O3/c1-11-12-13-14-27(20-17-24(6,7)29(32-10)25(8,9)18-20)21(30)26-19-15-22(2,3)28(31)23(4,5)16-19/h1,19-20,31H,12-18H2,2-10H3,(H,26,30).
What are the key properties of 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea?
3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea has a molecular weight of 450.67 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)-1-pent-4-ynylurea is sourced from PubChem (CID 163547591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).