2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid

C20H39N3O2 — CID 135389578

IUPAC2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid
SMILESCCC(CCCCN1CCN(CC/N=C(\C)CC(C)C)CC1)C(=O)O
InChIInChI=1S/C20H39N3O2/c1-5-19(20(24)25)8-6-7-10-22-12-14-23(15-13-22)11-9-21-18(4)16-17(2)3/h17,19H,5-16H2,1-4H3,(H,24,25)/b21-18+
InChIKeyBBBZFZTZGXBOLA-DYTRJAOYSA-N
MW353.55 g/mol
LogP3.39
Rot. Bonds12

About 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid

2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid (PubChem CID 135389578) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid
PubChem CID135389578
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Name2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid
SMILESCCC(CCCCN1CCN(CC/N=C(\C)CC(C)C)CC1)C(=O)O
InChIInChI=1S/C20H39N3O2/c1-5-19(20(24)25)8-6-7-10-22-12-14-23(15-13-22)11-9-21-18(4)16-17(2)3/h17,19H,5-16H2,1-4H3,(H,24,25)/b21-18+
InChIKeyBBBZFZTZGXBOLA-DYTRJAOYSA-N
XLogP3.39
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-[methyl-[3-(4-methylpentan-2-ylideneamino)propyl]amino]butanoic acid
CID 135389537
2-ethyl-4-(4-methylpiperazin-1-yl)butanoic acid
CID 67309269
1-ethoxy-3-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]propan-2-ol
CID 59804667
ethane;1-[4-(5-methylhexyl)piperazin-1-yl]ethanone
CID 169214701
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
4-methyl-N-[4-(4-methylpentan-2-ylideneamino)butyl]pentan-2-imine
CID 71352712
4-(1-aminoethylideneamino)-2-ethylbutanoic acid
CID 145476520
CID 87238691
CID 87238691
2-ethylhexanoic acid;niobium
CID 87060397
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid?
The IUPAC name of 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid (CID 135389578) is 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid.
What is the SMILES notation for 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid?
The canonical SMILES for 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid is CCC(CCCCN1CCN(CC/N=C(\C)CC(C)C)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid?
The InChIKey is BBBZFZTZGXBOLA-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-5-19(20(24)25)8-6-7-10-22-12-14-23(15-13-22)11-9-21-18(4)16-17(2)3/h17,19H,5-16H2,1-4H3,(H,24,25)/b21-18+.
What are the key properties of 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid?
2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid has a molecular weight of 353.55 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 135389578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).