N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide

C28H49N3O2 — CID 42708078

IUPACN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C28H49N3O2/c1-26(2,3)18-24(32)30-14-11-29(12-15-30)13-16-31(25(33)19-27(4,5)6)20-21-9-10-22-17-23(21)28(22,7)8/h9,22-23H,10-20H2,1-8H3
InChIKeyDHCLGRYJFSFWLS-UHFFFAOYSA-N
MW459.72 g/mol
LogP4.82
Rot. Bonds7

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide (PubChem CID 42708078) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
PubChem CID42708078
Molecular FormulaC28H49N3O2
Molecular Weight459.72 g/mol
Exact Mass459.38
IUPAC NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C28H49N3O2/c1-26(2,3)18-24(32)30-14-11-29(12-15-30)13-16-31(25(33)19-27(4,5)6)20-21-9-10-22-17-23(21)28(22,7)8/h9,22-23H,10-20H2,1-8H3
InChIKeyDHCLGRYJFSFWLS-UHFFFAOYSA-N
XLogP4.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide (CID 42708078) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
The InChIKey is DHCLGRYJFSFWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O2/c1-26(2,3)18-24(32)30-14-11-29(12-15-30)13-16-31(25(33)19-27(4,5)6)20-21-9-10-22-17-23(21)28(22,7)8/h9,22-23H,10-20H2,1-8H3.
What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide has a molecular weight of 459.72 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 42708078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).