3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide

C29H57IN2O — CID 167073360

IUPAC3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide
SMILESC=C(CCI)N(CCCC)CCC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H57IN2O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-29(33)23-27-32(26-7-5-2)28(3)22-24-30/h3-27H2,1-2H3,(H,31,33)
InChIKeyFPQYQHQAAVFGCU-UHFFFAOYSA-N
MW576.69 g/mol
LogP9.20
Rot. Bonds26

About 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide

3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide (PubChem CID 167073360) has the molecular formula C29H57IN2O and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide.

Molecular Properties

Compound Name3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide
PubChem CID167073360
Molecular FormulaC29H57IN2O
Molecular Weight576.69 g/mol
Exact Mass576.35
IUPAC Name3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide
SMILESC=C(CCI)N(CCCC)CCC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H57IN2O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-29(33)23-27-32(26-7-5-2)28(3)22-24-30/h3-27H2,1-2H3,(H,31,33)
InChIKeyFPQYQHQAAVFGCU-UHFFFAOYSA-N
XLogP9.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide?
The IUPAC name of 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide (CID 167073360) is 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide.
What is the SMILES notation for 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide?
The canonical SMILES for 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide is C=C(CCI)N(CCCC)CCC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide?
The InChIKey is FPQYQHQAAVFGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57IN2O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-29(33)23-27-32(26-7-5-2)28(3)22-24-30/h3-27H2,1-2H3,(H,31,33).
What are the key properties of 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide?
3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide has a molecular weight of 576.69 g/mol, XLogP of 9.20, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide is sourced from PubChem (CID 167073360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).