1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide

C18H29N3O4 — CID 18338612

IUPAC1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C1NCCN(C(=O)CC2CCCCC2)C1C(=O)NCC1CCCO1
InChIInChI=1S/C18H29N3O4/c22-15(11-13-5-2-1-3-6-13)21-9-8-19-17(23)16(21)18(24)20-12-14-7-4-10-25-14/h13-14,16H,1-12H2,(H,19,23)(H,20,24)
InChIKeySAPYROXPHFDOGF-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.58
Rot. Bonds5

About 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide

1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 18338612) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide
PubChem CID18338612
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C1NCCN(C(=O)CC2CCCCC2)C1C(=O)NCC1CCCO1
InChIInChI=1S/C18H29N3O4/c22-15(11-13-5-2-1-3-6-13)21-9-8-19-17(23)16(21)18(24)20-12-14-7-4-10-25-14/h13-14,16H,1-12H2,(H,19,23)(H,20,24)
InChIKeySAPYROXPHFDOGF-UHFFFAOYSA-N
XLogP0.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide (CID 18338612) is 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide is O=C1NCCN(C(=O)CC2CCCCC2)C1C(=O)NCC1CCCO1.
What is the InChIKey of 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is SAPYROXPHFDOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c22-15(11-13-5-2-1-3-6-13)21-9-8-19-17(23)16(21)18(24)20-12-14-7-4-10-25-14/h13-14,16H,1-12H2,(H,19,23)(H,20,24).
What are the key properties of 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide?
1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylacetyl)-3-oxo-N-(oxolan-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 18338612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).