[1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate

C26H45N3O4 — CID 58526179

IUPAC[1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate
SMILESCC(=O)OC1CC(C)(C)N(O/C(=N/C2CCCCC2)N(C(C)=O)C2CCCCC2)C(C)(C)C1
InChIInChI=1S/C26H45N3O4/c1-19(30)28(22-15-11-8-12-16-22)24(27-21-13-9-7-10-14-21)33-29-25(3,4)17-23(32-20(2)31)18-26(29,5)6/h21-23H,7-18H2,1-6H3/b27-24+
InChIKeyKBCKANBSGDULKW-SOYKGTTHSA-N
MW463.66 g/mol
LogP5.37
Rot. Bonds4

About [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate

[1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate (PubChem CID 58526179) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate
PubChem CID58526179
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Name[1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate
SMILESCC(=O)OC1CC(C)(C)N(O/C(=N/C2CCCCC2)N(C(C)=O)C2CCCCC2)C(C)(C)C1
InChIInChI=1S/C26H45N3O4/c1-19(30)28(22-15-11-8-12-16-22)24(27-21-13-9-7-10-14-21)33-29-25(3,4)17-23(32-20(2)31)18-26(29,5)6/h21-23H,7-18H2,1-6H3/b27-24+
InChIKeyKBCKANBSGDULKW-SOYKGTTHSA-N
XLogP5.37
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate?
The IUPAC name of [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate (CID 58526179) is [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate.
What is the SMILES notation for [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate?
The canonical SMILES for [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate is CC(=O)OC1CC(C)(C)N(O/C(=N/C2CCCCC2)N(C(C)=O)C2CCCCC2)C(C)(C)C1.
What is the InChIKey of [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate?
The InChIKey is KBCKANBSGDULKW-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H45N3O4/c1-19(30)28(22-15-11-8-12-16-22)24(27-21-13-9-7-10-14-21)33-29-25(3,4)17-23(32-20(2)31)18-26(29,5)6/h21-23H,7-18H2,1-6H3/b27-24+.
What are the key properties of [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate?
[1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate has a molecular weight of 463.66 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-acetyl-N,N'-dicyclohexylcarbamimidoyl)oxy-2,2,6,6-tetramethylpiperidin-4-yl] acetate is sourced from PubChem (CID 58526179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).