3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide

C21H36N2O2 — CID 26397924

IUPAC3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C21H36N2O2/c1-21(2)18-6-5-17(19(21)14-18)15-23-11-8-16(9-12-23)4-7-20(24)22-10-13-25-3/h5,16,18-19H,4,6-15H2,1-3H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyJCVXUTZGPBIGNJ-OALUTQOASA-N
MW348.53 g/mol
LogP3.23
Rot. Bonds8

About 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide

3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 26397924) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
PubChem CID26397924
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C21H36N2O2/c1-21(2)18-6-5-17(19(21)14-18)15-23-11-8-16(9-12-23)4-7-20(24)22-10-13-25-3/h5,16,18-19H,4,6-15H2,1-3H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyJCVXUTZGPBIGNJ-OALUTQOASA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide (CID 26397924) is 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is JCVXUTZGPBIGNJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H36N2O2/c1-21(2)18-6-5-17(19(21)14-18)15-23-11-8-16(9-12-23)4-7-20(24)22-10-13-25-3/h5,16,18-19H,4,6-15H2,1-3H3,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 348.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 26397924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).