2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide

C49H100N6O3 — CID 138548504

IUPAC2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide
SMILESCCCCCCCCCCCCNC(=O)CN(CCC)CCNCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C49H100N6O3/c1-5-9-12-15-18-21-24-27-30-33-36-51-47(56)44-54(41-8-4)42-39-50-40-43-55(45-48(57)52-37-34-31-28-25-22-19-16-13-10-6-2)46-49(58)53-38-35-32-29-26-23-20-17-14-11-7-3/h50H,5-46H2,1-4H3,(H,51,56)(H,52,57)(H,53,58)
InChIKeyXITUXMASMFACPK-UHFFFAOYSA-N
MW821.38 g/mol
LogP10.70
Rot. Bonds47

About 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide

2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide (PubChem CID 138548504) has the molecular formula C49H100N6O3 and a molecular weight of 821.38 g/mol. Its IUPAC name is 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide.

Molecular Properties

Compound Name2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide
PubChem CID138548504
Molecular FormulaC49H100N6O3
Molecular Weight821.38 g/mol
Exact Mass820.79
IUPAC Name2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide
SMILESCCCCCCCCCCCCNC(=O)CN(CCC)CCNCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C49H100N6O3/c1-5-9-12-15-18-21-24-27-30-33-36-51-47(56)44-54(41-8-4)42-39-50-40-43-55(45-48(57)52-37-34-31-28-25-22-19-16-13-10-6-2)46-49(58)53-38-35-32-29-26-23-20-17-14-11-7-3/h50H,5-46H2,1-4H3,(H,51,56)(H,52,57)(H,53,58)
InChIKeyXITUXMASMFACPK-UHFFFAOYSA-N
XLogP10.70
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.38
LogP ≤ 510.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide 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-[2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethylamino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]-N-decylacetamide
CID 118180371
N-butyl-2-(dipropylamino)acetamide
CID 54817378
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-(2-oxopentadecylamino)ethyl]amino]-N-dodecylacetamide
CID 161096659
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
N-hexadecyl-3-[2-[2-hydroxyethyl(propyl)amino]ethylamino]propanamide
CID 58105699
N-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl]-3-[2-[[3-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanamide
CID 170086567
3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 161095929
2-(dimethylamino)-N-octadecylacetamide;ethane
CID 90860669
2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
CID 88945107
3-[2-[2-[2-[bis(3-oxohexadecyl)amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 159136104

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide?
The IUPAC name of 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide (CID 138548504) is 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide.
What is the SMILES notation for 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide?
The canonical SMILES for 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide is CCCCCCCCCCCCNC(=O)CN(CCC)CCNCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide?
The InChIKey is XITUXMASMFACPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100N6O3/c1-5-9-12-15-18-21-24-27-30-33-36-51-47(56)44-54(41-8-4)42-39-50-40-43-55(45-48(57)52-37-34-31-28-25-22-19-16-13-10-6-2)46-49(58)53-38-35-32-29-26-23-20-17-14-11-7-3/h50H,5-46H2,1-4H3,(H,51,56)(H,52,57)(H,53,58).
What are the key properties of 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide?
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide has a molecular weight of 821.38 g/mol, XLogP of 10.70, 47 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide is sourced from PubChem (CID 138548504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).