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

C48H97N5O3 — CID 46241704

IUPAC3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(C)CCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C48H97N5O3/c1-5-8-11-14-17-20-23-26-29-32-38-49-46(54)35-41-52(4)44-45-53(42-36-47(55)50-39-33-30-27-24-21-18-15-12-9-6-2)43-37-48(56)51-40-34-31-28-25-22-19-16-13-10-7-3/h5-45H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)
InChIKeyLMWWNAMIAUWEDW-UHFFFAOYSA-N
MW792.34 g/mol
LogP11.50
Rot. Bonds45

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

3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide (PubChem CID 46241704) has the molecular formula C48H97N5O3 and a molecular weight of 792.34 g/mol. Its IUPAC name is 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide
PubChem CID46241704
Molecular FormulaC48H97N5O3
Molecular Weight792.34 g/mol
Exact Mass791.76
IUPAC Name3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(C)CCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C48H97N5O3/c1-5-8-11-14-17-20-23-26-29-32-38-49-46(54)35-41-52(4)44-45-53(42-36-47(55)50-39-33-30-27-24-21-18-15-12-9-6-2)43-37-48(56)51-40-34-31-28-25-22-19-16-13-10-7-3/h5-45H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)
InChIKeyLMWWNAMIAUWEDW-UHFFFAOYSA-N
XLogP11.50
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.34
LogP ≤ 511.50
H-Bond Donors ≤ 53
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]ethyl-methylamino]-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]ethyl-methylamino]-N-dodecylpropanamide?
The IUPAC name of 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide (CID 46241704) is 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide?
The canonical SMILES for 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide is CCCCCCCCCCCCNC(=O)CCN(C)CCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide?
The InChIKey is LMWWNAMIAUWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97N5O3/c1-5-8-11-14-17-20-23-26-29-32-38-49-46(54)35-41-52(4)44-45-53(42-36-47(55)50-39-33-30-27-24-21-18-15-12-9-6-2)43-37-48(56)51-40-34-31-28-25-22-19-16-13-10-7-3/h5-45H2,1-4H3,(H,49,54)(H,50,55)(H,51,56).
What are the key properties of 3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide?
3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide has a molecular weight of 792.34 g/mol, XLogP of 11.50, 45 rotatable bonds, 3 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]ethyl-methylamino]-N-dodecylpropanamide is sourced from PubChem (CID 46241704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).