N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide

C30H43N3O4 — CID 42708035

IUPACN-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide
SMILESCCCCCC(=O)N(CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C30H43N3O4/c1-4-5-6-7-28(34)33(20-23-8-10-24-19-25(23)30(24,2)3)17-14-31-12-15-32(16-13-31)29(35)22-9-11-26-27(18-22)37-21-36-26/h8-9,11,18,24-25H,4-7,10,12-17,19-21H2,1-3H3
InChIKeyOUZPIYLPTGAANG-UHFFFAOYSA-N
MW509.69 g/mol
LogP4.57
Rot. Bonds10

About N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide

N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide (PubChem CID 42708035) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide
PubChem CID42708035
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC NameN-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide
SMILESCCCCCC(=O)N(CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C30H43N3O4/c1-4-5-6-7-28(34)33(20-23-8-10-24-19-25(23)30(24,2)3)17-14-31-12-15-32(16-13-31)29(35)22-9-11-26-27(18-22)37-21-36-26/h8-9,11,18,24-25H,4-7,10,12-17,19-21H2,1-3H3
InChIKeyOUZPIYLPTGAANG-UHFFFAOYSA-N
XLogP4.57
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide
CID 42724692
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide
CID 42657751
N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 42725429
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-(2-piperazin-1-ylethyl)pentanamide
CID 42695365
N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 42723995
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide
CID 42725655
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 4240012
N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide
CID 42708047
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
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate
CID 42706341
1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
CID 42724592

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide (CID 42708035) is N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide is CCCCCC(=O)N(CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)CC1=CCC2CC1C2(C)C.
What is the InChIKey of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide?
The InChIKey is OUZPIYLPTGAANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-4-5-6-7-28(34)33(20-23-8-10-24-19-25(23)30(24,2)3)17-14-31-12-15-32(16-13-31)29(35)22-9-11-26-27(18-22)37-21-36-26/h8-9,11,18,24-25H,4-7,10,12-17,19-21H2,1-3H3.
What are the key properties of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide?
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide has a molecular weight of 509.69 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide is sourced from PubChem (CID 42708035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).