1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide

C28H40N2O2 — CID 171722494

IUPAC1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1C=CC(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H40N2O2/c31-25(29-27-11-17-5-18(12-27)7-19(6-17)13-27)23-1-2-24(4-3-23)26(32)30-28-14-20-8-21(15-28)10-22(9-20)16-28/h1-2,17-24H,3-16H2,(H,29,31)(H,30,32)
InChIKeyHFMMPUWJGNKMMR-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.74
Rot. Bonds4

About 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide

1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide (PubChem CID 171722494) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide
PubChem CID171722494
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1C=CC(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H40N2O2/c31-25(29-27-11-17-5-18(12-27)7-19(6-17)13-27)23-1-2-24(4-3-23)26(32)30-28-14-20-8-21(15-28)10-22(9-20)16-28/h1-2,17-24H,3-16H2,(H,29,31)(H,30,32)
InChIKeyHFMMPUWJGNKMMR-UHFFFAOYSA-N
XLogP4.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide (CID 171722494) is 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C1C=CC(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide?
The InChIKey is HFMMPUWJGNKMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c31-25(29-27-11-17-5-18(12-27)7-19(6-17)13-27)23-1-2-24(4-3-23)26(32)30-28-14-20-8-21(15-28)10-22(9-20)16-28/h1-2,17-24H,3-16H2,(H,29,31)(H,30,32).
What are the key properties of 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide?
1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide has a molecular weight of 436.64 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(1-adamantyl)cyclohex-2-ene-1,4-dicarboxamide is sourced from PubChem (CID 171722494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).