4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid

C22H32N2O3 — CID 123726468

IUPAC4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCCCCC=CC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-21(25)24-16-14-23(15-17-24)18-19-10-12-20(13-11-19)22(26)27/h8-13H,2-7,14-18H2,1H3,(H,26,27)
InChIKeySYGSCZFINVHUAT-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.95
Rot. Bonds10

About 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid

4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 123726468) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid
PubChem CID123726468
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCCCCC=CC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-21(25)24-16-14-23(15-17-24)18-19-10-12-20(13-11-19)22(26)27/h8-13H,2-7,14-18H2,1H3,(H,26,27)
InChIKeySYGSCZFINVHUAT-UHFFFAOYSA-N
XLogP3.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
(E)-1-(azepan-1-yl)dec-2-en-1-one
CID 46935133
1-(azepan-1-yl)dec-2-en-1-one
CID 66769739
(E)-1-piperidin-1-yltridec-2-en-1-one
CID 102388697
1-(4-hydroxypiperidin-1-yl)dec-2-en-1-one
CID 123727721
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
1-(1,3-thiazolidin-3-yl)dec-2-en-1-one
CID 123835401
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290

Frequently Asked Questions

What is the IUPAC name of 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid (CID 123726468) is 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid is CCCCCCCC=CC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is SYGSCZFINVHUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-21(25)24-16-14-23(15-17-24)18-19-10-12-20(13-11-19)22(26)27/h8-13H,2-7,14-18H2,1H3,(H,26,27).
What are the key properties of 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid?
4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 372.51 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-dec-2-enoylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 123726468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).