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

C22H35Cl2N3O2 — CID 42725540

IUPACN-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCN1CCN(C(=O)C(Cl)Cl)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C22H35Cl2N3O2/c1-15(2)20(28)27(14-16-5-6-17-13-18(16)22(17,3)4)12-9-25-7-10-26(11-8-25)21(29)19(23)24/h5,15,17-19H,6-14H2,1-4H3
InChIKeyNJLLMNBLMRDGEB-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.41
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]-2-methylpropanamide

N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methylpropanamide (PubChem CID 42725540) has the molecular formula C22H35Cl2N3O2 and a molecular weight of 444.45 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]-2-methylpropanamide.

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]-2-methylpropanamide
PubChem CID42725540
Molecular FormulaC22H35Cl2N3O2
Molecular Weight444.45 g/mol
Exact Mass443.21
IUPAC NameN-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCN1CCN(C(=O)C(Cl)Cl)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C22H35Cl2N3O2/c1-15(2)20(28)27(14-16-5-6-17-13-18(16)22(17,3)4)12-9-25-7-10-26(11-8-25)21(29)19(23)24/h5,15,17-19H,6-14H2,1-4H3
InChIKeyNJLLMNBLMRDGEB-UHFFFAOYSA-N
XLogP3.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.41
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]-2-methylpropanamide?
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]-2-methylpropanamide (CID 42725540) is N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methylpropanamide.
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]-2-methylpropanamide?
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]-2-methylpropanamide is CC(C)C(=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]-2-methylpropanamide?
The InChIKey is NJLLMNBLMRDGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35Cl2N3O2/c1-15(2)20(28)27(14-16-5-6-17-13-18(16)22(17,3)4)12-9-25-7-10-26(11-8-25)21(29)19(23)24/h5,15,17-19H,6-14H2,1-4H3.
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]-2-methylpropanamide?
N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methylpropanamide has a molecular weight of 444.45 g/mol, XLogP of 3.41, 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]-2-methylpropanamide is sourced from PubChem (CID 42725540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).