N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide

C28H49NO — CID 156575706

IUPACN-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCC(=O)NC12CCC(C3CCCCCC(C4CCCCCCCC4)CC3)(CC1)CC2
InChIInChI=1S/C28H49NO/c1-23(30)29-28-20-17-27(18-21-28,19-22-28)26-14-10-6-9-13-25(15-16-26)24-11-7-4-2-3-5-8-12-24/h24-26H,2-22H2,1H3,(H,29,30)
InChIKeyPQDZQPCVQVIMAC-UHFFFAOYSA-N
MW415.71 g/mol
LogP7.94
Rot. Bonds3

About N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide

N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 156575706) has the molecular formula C28H49NO and a molecular weight of 415.71 g/mol. Its IUPAC name is N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide
PubChem CID156575706
Molecular FormulaC28H49NO
Molecular Weight415.71 g/mol
Exact Mass415.38
IUPAC NameN-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCC(=O)NC12CCC(C3CCCCCC(C4CCCCCCCC4)CC3)(CC1)CC2
InChIInChI=1S/C28H49NO/c1-23(30)29-28-20-17-27(18-21-28,19-22-28)26-14-10-6-9-13-25(15-16-26)24-11-7-4-2-3-5-8-12-24/h24-26H,2-22H2,1H3,(H,29,30)
InChIKeyPQDZQPCVQVIMAC-UHFFFAOYSA-N
XLogP7.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-propylbicyclo[2.2.2]oct-1-yl)acetamide
CID 775434
3,3,3-trifluoro-2,2-dimethyl-N-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)propanamide
CID 146393507
molecular hydrogen;3,3,3-trifluoro-2,2-dimethyl-N-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)propanamide
CID 153404877
N-(1-methyl-4-bicyclo[2.2.2]octanyl)acetamide
CID 537645
N-(1-adamantan-1-yl)-2-methylpropan-2-yl)acetamide
CID 20319709
(2R)-2,3-dimethyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)butanamide
CID 58916567
N-(4-tert-butyl-1-methylcyclohexyl)acetamide
CID 58959065
N-[1-methyl-4-(2-methylbutan-2-yl)cyclohexyl]acetamide
CID 59932772
N-[(2S,7S)-1,2-dimethyl-2-adamantyl]acetamide
CID 69278397
2-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)propanamide
CID 70947810
N-(Bicyclo[2.2.2]octan-1-yl)acetamide
CID 71372236
N-(1,2-dimethyl-2-adamantyl)acetamide
CID 77700404

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide?
The IUPAC name of N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide (CID 156575706) is N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide.
What is the SMILES notation for N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide?
The canonical SMILES for N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide is CC(=O)NC12CCC(C3CCCCCC(C4CCCCCCCC4)CC3)(CC1)CC2.
What is the InChIKey of N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide?
The InChIKey is PQDZQPCVQVIMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO/c1-23(30)29-28-20-17-27(18-21-28,19-22-28)26-14-10-6-9-13-25(15-16-26)24-11-7-4-2-3-5-8-12-24/h24-26H,2-22H2,1H3,(H,29,30).
What are the key properties of N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide?
N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 415.71 g/mol, XLogP of 7.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclononylcyclononyl)-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 156575706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).