N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide

C28H41N3O2 — CID 42723995

IUPACN-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
SMILESCCCC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H41N3O2/c1-4-8-26(32)30-16-13-29(14-17-30)15-18-31(27(33)19-22-9-6-5-7-10-22)21-23-11-12-24-20-25(23)28(24,2)3/h5-7,9-11,24-25H,4,8,12-21H2,1-3H3
InChIKeyKXYBITFRXHTZPJ-UHFFFAOYSA-N
MW451.66 g/mol
LogP3.99
Rot. Bonds9

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

N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide (PubChem CID 42723995) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
PubChem CID42723995
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC NameN-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
SMILESCCCC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H41N3O2/c1-4-8-26(32)30-16-13-29(14-17-30)15-18-31(27(33)19-22-9-6-5-7-10-22)21-23-11-12-24-20-25(23)28(24,2)3/h5-7,9-11,24-25H,4,8,12-21H2,1-3H3
InChIKeyKXYBITFRXHTZPJ-UHFFFAOYSA-N
XLogP3.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 42724017
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42725561
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-[(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]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 42708078
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
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 42725436
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-(2-piperazin-1-ylethyl)pentanamide
CID 42695365
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
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 3308139
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
2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide
CID 5039902

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?
The IUPAC name of N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide (CID 42723995) is N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?
The canonical SMILES for N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide is CCCC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?
The InChIKey is KXYBITFRXHTZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-4-8-26(32)30-16-13-29(14-17-30)15-18-31(27(33)19-22-9-6-5-7-10-22)21-23-11-12-24-20-25(23)28(24,2)3/h5-7,9-11,24-25H,4,8,12-21H2,1-3H3.
What are the key properties of N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?
N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide has a molecular weight of 451.66 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 42723995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).