N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide

C25H44N2O — CID 42700398

IUPACN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide
SMILESCCCCCC(=O)N(CCCN1CCCCC1C)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C25H44N2O/c1-5-6-7-12-24(28)27(17-10-16-26-15-9-8-11-20(26)2)19-21-13-14-22-18-23(21)25(22,3)4/h13,20,22-23H,5-12,14-19H2,1-4H3
InChIKeyHLRYJCUAVOGJDU-UHFFFAOYSA-N
MW388.64 g/mol
LogP5.65
Rot. Bonds10

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide (PubChem CID 42700398) has the molecular formula C25H44N2O and a molecular weight of 388.64 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide.

Molecular Properties

Compound NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide
PubChem CID42700398
Molecular FormulaC25H44N2O
Molecular Weight388.64 g/mol
Exact Mass388.35
IUPAC NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide
SMILESCCCCCC(=O)N(CCCN1CCCCC1C)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C25H44N2O/c1-5-6-7-12-24(28)27(17-10-16-26-15-9-8-11-20(26)2)19-21-13-14-22-18-23(21)25(22,3)4/h13,20,22-23H,5-12,14-19H2,1-4H3
InChIKeyHLRYJCUAVOGJDU-UHFFFAOYSA-N
XLogP5.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide?
The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide (CID 42700398) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide.
What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide?
The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide is CCCCCC(=O)N(CCCN1CCCCC1C)CC1=CCC2CC1C2(C)C.
What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide?
The InChIKey is HLRYJCUAVOGJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O/c1-5-6-7-12-24(28)27(17-10-16-26-15-9-8-11-20(26)2)19-21-13-14-22-18-23(21)25(22,3)4/h13,20,22-23H,5-12,14-19H2,1-4H3.
What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide?
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide has a molecular weight of 388.64 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide is sourced from PubChem (CID 42700398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).