ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate

C16H34N4O4 — CID 143379175

IUPACethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate
SMILESCCOC(=O)CCNCCNCCN(CCN)CCC(=O)OCC
InChIInChI=1S/C16H34N4O4/c1-3-23-15(21)5-8-18-9-10-19-11-14-20(13-7-17)12-6-16(22)24-4-2/h18-19H,3-14,17H2,1-2H3
InChIKeyQKRQWEUMIPQKIE-UHFFFAOYSA-N
MW346.47 g/mol
LogP-0.67
Rot. Bonds16

About ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate

ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate (PubChem CID 143379175) has the molecular formula C16H34N4O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate
PubChem CID143379175
Molecular FormulaC16H34N4O4
Molecular Weight346.47 g/mol
Exact Mass346.26
IUPAC Nameethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate
SMILESCCOC(=O)CCNCCNCCN(CCN)CCC(=O)OCC
InChIInChI=1S/C16H34N4O4/c1-3-23-15(21)5-8-18-9-10-19-11-14-20(13-7-17)12-6-16(22)24-4-2/h18-19H,3-14,17H2,1-2H3
InChIKeyQKRQWEUMIPQKIE-UHFFFAOYSA-N
XLogP-0.67
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[bis(2-aminoethyl)amino]ethylamino]propanoate
CID 102046536
methyl 3-[2-[2-[2-aminoethyl(propyl)amino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate;methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-(dipropylamino)ethyl-methylamino]ethylamino]propanoate;methyl 3-[2-[2-[2-[(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethylamino]propanoate
CID 158496607
methane;tetradecyl 3-[2-aminoethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;tetradecyl 3-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethylamino]propanoate;tetradecyl 3-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;tetradecyl 3-[2-[(3-oxo-3-tetradecoxypropyl)amino]ethylamino]propanoate;tetradecyl 3-(propylamino)propanoate
CID 158409373
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 88970270
methyl 3-[2-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)-propylamino]ethyl]amino]ethylamino]propanoate
CID 118011739
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
methyl 3-[2-[2-[2-aminoethyl(methyl)amino]ethyl-ethylamino]ethylamino]propanoate
CID 129181222
methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate
CID 157083550
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide;3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide;3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide;3-[2-[[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide
CID 160990447
tridecyl 3-[2-aminoethyl-[2-(diethylamino)ethyl]amino]propanoate;tridecyl 3-[2-[2-(diethylamino)ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate;tridecyl 6-[2-(diethylamino)ethylamino]hexanoate;tridecyl 3-[2-[2-(diethylamino)ethyl-(3-oxo-3-tridecoxypropyl)amino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate;tridecyl 6-[2-(diethylamino)ethyl-(3-oxo-3-tridecoxypropyl)amino]hexanoate
CID 158574780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate?
The IUPAC name of ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate (CID 143379175) is ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate?
The canonical SMILES for ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate is CCOC(=O)CCNCCNCCN(CCN)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate?
The InChIKey is QKRQWEUMIPQKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4/c1-3-23-15(21)5-8-18-9-10-19-11-14-20(13-7-17)12-6-16(22)24-4-2/h18-19H,3-14,17H2,1-2H3.
What are the key properties of ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate?
ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate has a molecular weight of 346.47 g/mol, XLogP of -0.67, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[2-aminoethyl-(3-ethoxy-3-oxopropyl)amino]ethylamino]ethylamino]propanoate is sourced from PubChem (CID 143379175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).