4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide

C47H91N3O4 — CID 67630187

IUPAC4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
SMILESCCCCCCCCC=CCCCCCCCCOC(COCCN1CCN(C)CC1)C(OCCCCCCCCC=CCCCCCCCC)C(N)=O
InChIInChI=1S/C47H91N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-53-45(44-52-43-40-50-38-36-49(3)37-39-50)46(47(48)51)54-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,45-46H,4-17,22-44H2,1-3H3,(H2,48,51)
InChIKeyZKUJTGHVXOVLOF-UHFFFAOYSA-N
MW762.26 g/mol
LogP11.58
Rot. Bonds41

About 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide

4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide (PubChem CID 67630187) has the molecular formula C47H91N3O4 and a molecular weight of 762.26 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
PubChem CID67630187
Molecular FormulaC47H91N3O4
Molecular Weight762.26 g/mol
Exact Mass761.70
IUPAC Name4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
SMILESCCCCCCCCC=CCCCCCCCCOC(COCCN1CCN(C)CC1)C(OCCCCCCCCC=CCCCCCCCC)C(N)=O
InChIInChI=1S/C47H91N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-53-45(44-52-43-40-50-38-36-49(3)37-39-50)46(47(48)51)54-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,45-46H,4-17,22-44H2,1-3H3,(H2,48,51)
InChIKeyZKUJTGHVXOVLOF-UHFFFAOYSA-N
XLogP11.58
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.26
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide 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

2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide
CID 172783440
1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 70252901
4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide
CID 151698007
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide
CID 173310826
1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
CID 68663182
[4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate
CID 173310794
1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
CID 44518310
[4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate
CID 173310617
4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one
CID 123492496
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
2-[2-(4-methylpiperazin-1-yl)ethoxy]acetamide
CID 142386012

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide (CID 67630187) is 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide is CCCCCCCCC=CCCCCCCCCOC(COCCN1CCN(C)CC1)C(OCCCCCCCCC=CCCCCCCCC)C(N)=O.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide?
The InChIKey is ZKUJTGHVXOVLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-53-45(44-52-43-40-50-38-36-49(3)37-39-50)46(47(48)51)54-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,45-46H,4-17,22-44H2,1-3H3,(H2,48,51).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide?
4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide has a molecular weight of 762.26 g/mol, XLogP of 11.58, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide is sourced from PubChem (CID 67630187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).