3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide

C47H95N5O3 — CID 46241492

IUPAC3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCNCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C47H95N5O3/c1-4-7-10-13-16-19-22-25-28-31-37-49-45(53)34-40-48-41-44-52(42-35-46(54)50-38-32-29-26-23-20-17-14-11-8-5-2)43-36-47(55)51-39-33-30-27-24-21-18-15-12-9-6-3/h48H,4-44H2,1-3H3,(H,49,53)(H,50,54)(H,51,55)
InChIKeyQXQYMNUQLAYDHT-UHFFFAOYSA-N
MW778.31 g/mol
LogP11.16
Rot. Bonds45

About 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide

3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide (PubChem CID 46241492) has the molecular formula C47H95N5O3 and a molecular weight of 778.31 g/mol. Its IUPAC name is 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide
PubChem CID46241492
Molecular FormulaC47H95N5O3
Molecular Weight778.31 g/mol
Exact Mass777.74
IUPAC Name3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCNCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C47H95N5O3/c1-4-7-10-13-16-19-22-25-28-31-37-49-45(53)34-40-48-41-44-52(42-35-46(54)50-38-32-29-26-23-20-17-14-11-8-5-2)43-36-47(55)51-39-33-30-27-24-21-18-15-12-9-6-3/h48H,4-44H2,1-3H3,(H,49,53)(H,50,54)(H,51,55)
InChIKeyQXQYMNUQLAYDHT-UHFFFAOYSA-N
XLogP11.16
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.31
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide?
The IUPAC name of 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide (CID 46241492) is 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide?
The canonical SMILES for 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide is CCCCCCCCCCCCNC(=O)CCNCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide?
The InChIKey is QXQYMNUQLAYDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95N5O3/c1-4-7-10-13-16-19-22-25-28-31-37-49-45(53)34-40-48-41-44-52(42-35-46(54)50-38-32-29-26-23-20-17-14-11-8-5-2)43-36-47(55)51-39-33-30-27-24-21-18-15-12-9-6-3/h48H,4-44H2,1-3H3,(H,49,53)(H,50,54)(H,51,55).
What are the key properties of 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide?
3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide has a molecular weight of 778.31 g/mol, XLogP of 11.16, 45 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide is sourced from PubChem (CID 46241492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).