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

C21H33Cl2N3O2 — CID 42725406

IUPACN-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
SMILESCCC(=O)N(CCN1CCN(C(=O)C(Cl)Cl)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C21H33Cl2N3O2/c1-4-18(27)26(14-15-5-6-16-13-17(15)21(16,2)3)12-9-24-7-10-25(11-8-24)20(28)19(22)23/h5,16-17,19H,4,6-14H2,1-3H3
InChIKeyVKJDIBNGZADSID-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.17
Rot. Bonds7

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

N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide (PubChem CID 42725406) has the molecular formula C21H33Cl2N3O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
PubChem CID42725406
Molecular FormulaC21H33Cl2N3O2
Molecular Weight430.42 g/mol
Exact Mass429.19
IUPAC NameN-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
SMILESCCC(=O)N(CCN1CCN(C(=O)C(Cl)Cl)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C21H33Cl2N3O2/c1-4-18(27)26(14-15-5-6-16-13-17(15)21(16,2)3)12-9-24-7-10-25(11-8-24)20(28)19(22)23/h5,16-17,19H,4,6-14H2,1-3H3
InChIKeyVKJDIBNGZADSID-UHFFFAOYSA-N
XLogP3.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
The IUPAC name of N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide (CID 42725406) is N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide.
What is the SMILES notation for N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
The canonical SMILES for N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide is CCC(=O)N(CCN1CCN(C(=O)C(Cl)Cl)CC1)CC1=CCC2CC1C2(C)C.
What is the InChIKey of N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
The InChIKey is VKJDIBNGZADSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N3O2/c1-4-18(27)26(14-15-5-6-16-13-17(15)21(16,2)3)12-9-24-7-10-25(11-8-24)20(28)19(22)23/h5,16-17,19H,4,6-14H2,1-3H3.
What are the key properties of N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide has a molecular weight of 430.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide is sourced from PubChem (CID 42725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).