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

C27H39N3O4 — CID 42708047

IUPACN-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(C)=O)CC2)c1
InChIInChI=1S/C27H39N3O4/c1-19(31)30(18-20-6-7-22-16-25(20)27(22,2)3)13-10-28-8-11-29(12-9-28)26(32)21-14-23(33-4)17-24(15-21)34-5/h6,14-15,17,22,25H,7-13,16,18H2,1-5H3
InChIKeyBMNHKGVBEKQUBP-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.30
Rot. Bonds8

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

N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide (PubChem CID 42708047) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide
PubChem CID42708047
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC NameN-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(C)=O)CC2)c1
InChIInChI=1S/C27H39N3O4/c1-19(31)30(18-20-6-7-22-16-25(20)27(22,2)3)13-10-28-8-11-29(12-9-28)26(32)21-14-23(33-4)17-24(15-21)34-5/h6,14-15,17,22,25H,7-13,16,18H2,1-5H3
InChIKeyBMNHKGVBEKQUBP-UHFFFAOYSA-N
XLogP3.30
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone
CID 42724108
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-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 3308139
4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42708454
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-[(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
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
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
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
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42708060
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide?
The IUPAC name of 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) is N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide?
The canonical SMILES for N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide is COc1cc(OC)cc(C(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(C)=O)CC2)c1.
What is the InChIKey of N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide?
The InChIKey is BMNHKGVBEKQUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-19(31)30(18-20-6-7-22-16-25(20)27(22,2)3)13-10-28-8-11-29(12-9-28)26(32)21-14-23(33-4)17-24(15-21)34-5/h6,14-15,17,22,25H,7-13,16,18H2,1-5H3.
What are the key properties of N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide?
N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide has a molecular weight of 469.63 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide is sourced from PubChem (CID 42708047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).