methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

C20H38N2O6 — CID 88907395

IUPACmethyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCCC(CC)CN(CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C20H38N2O6/c1-6-17(7-2)16-22(13-10-20(25)28-5)15-14-21(11-8-18(23)26-3)12-9-19(24)27-4/h17H,6-16H2,1-5H3
InChIKeyGPUNECLWKAKVSE-UHFFFAOYSA-N
MW402.53 g/mol
LogP1.72
Rot. Bonds16

About methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 88907395) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID88907395
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Namemethyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCCC(CC)CN(CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C20H38N2O6/c1-6-17(7-2)16-22(13-10-20(25)28-5)15-14-21(11-8-18(23)26-3)12-9-19(24)27-4/h17H,6-16H2,1-5H3
InChIKeyGPUNECLWKAKVSE-UHFFFAOYSA-N
XLogP1.72
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[2-ethylbutyl(2-methoxyethyl)amino]propanoate
CID 82930234
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 2-[2-ethylbutyl(propyl)amino]acetate
CID 78978764
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 90207709
methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
CID 159622507
methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 175721760
methyl 3-[ethyl(2-hydroxypropyl)amino]propanoate
CID 62026208
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-(dihexylamino)propanoate
CID 11032971
methyl 3-[2,2-dimethoxyethyl(2-methoxyethyl)amino]propanoate
CID 115536455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 88907395) is methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is CCC(CC)CN(CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is GPUNECLWKAKVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O6/c1-6-17(7-2)16-22(13-10-20(25)28-5)15-14-21(11-8-18(23)26-3)12-9-19(24)27-4/h17H,6-16H2,1-5H3.
What are the key properties of methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 402.53 g/mol, XLogP of 1.72, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 88907395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).