1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea

C19H32N4O5 — CID 74419405

IUPAC1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea
SMILESCC(=O)N1CCN(C2C3OCC(O3)C(NC(=O)NC3CCCCC3)C2O)CC1
InChIInChI=1S/C19H32N4O5/c1-12(24)22-7-9-23(10-8-22)16-17(25)15(14-11-27-18(16)28-14)21-19(26)20-13-5-3-2-4-6-13/h13-18,25H,2-11H2,1H3,(H2,20,21,26)
InChIKeyPTMZXWVLGXWZKN-UHFFFAOYSA-N
MW396.49 g/mol
LogP-0.36
Rot. Bonds3

About 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea

1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea (PubChem CID 74419405) has the molecular formula C19H32N4O5 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea
PubChem CID74419405
Molecular FormulaC19H32N4O5
Molecular Weight396.49 g/mol
Exact Mass396.24
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea
SMILESCC(=O)N1CCN(C2C3OCC(O3)C(NC(=O)NC3CCCCC3)C2O)CC1
InChIInChI=1S/C19H32N4O5/c1-12(24)22-7-9-23(10-8-22)16-17(25)15(14-11-27-18(16)28-14)21-19(26)20-13-5-3-2-4-6-13/h13-18,25H,2-11H2,1H3,(H2,20,21,26)
InChIKeyPTMZXWVLGXWZKN-UHFFFAOYSA-N
XLogP-0.36
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea (CID 74419405) is 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea is CC(=O)N1CCN(C2C3OCC(O3)C(NC(=O)NC3CCCCC3)C2O)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea?
The InChIKey is PTMZXWVLGXWZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5/c1-12(24)22-7-9-23(10-8-22)16-17(25)15(14-11-27-18(16)28-14)21-19(26)20-13-5-3-2-4-6-13/h13-18,25H,2-11H2,1H3,(H2,20,21,26).
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea?
1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea has a molecular weight of 396.49 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea is sourced from PubChem (CID 74419405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).