methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate

C23H39NO6 — CID 164593088

IUPACmethyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
SMILESCOC(=O)CCCOCCOCCOCCCCCCOc1cccc([C@H](C)N)c1
InChIInChI=1S/C23H39NO6/c1-20(24)21-9-7-10-22(19-21)30-14-6-4-3-5-12-27-15-17-29-18-16-28-13-8-11-23(25)26-2/h7,9-10,19-20H,3-6,8,11-18,24H2,1-2H3/t20-/m0/s1
InChIKeyJKKHKMHXHPYTJL-FQEVSTJZSA-N
MW425.57 g/mol
LogP3.65
Rot. Bonds19

About methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate

methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate (PubChem CID 164593088) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
PubChem CID164593088
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC Namemethyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
SMILESCOC(=O)CCCOCCOCCOCCCCCCOc1cccc([C@H](C)N)c1
InChIInChI=1S/C23H39NO6/c1-20(24)21-9-7-10-22(19-21)30-14-6-4-3-5-12-27-15-17-29-18-16-28-13-8-11-23(25)26-2/h7,9-10,19-20H,3-6,8,11-18,24H2,1-2H3/t20-/m0/s1
InChIKeyJKKHKMHXHPYTJL-FQEVSTJZSA-N
XLogP3.65
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate with MolForge

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Related Compounds

methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride
CID 164592528
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 164592691
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
2-[2-[3-[(1S)-1-aminoethyl]phenoxy]ethoxy]ethanol
CID 63367420
methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 164593161
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
3-[3-[(1R)-1-aminoethyl]phenoxy]-N-propan-2-ylpropanamide
CID 55190813
N-[3-[3-(1-aminoethyl)phenoxy]propyl]acetamide
CID 20567171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate (CID 164593088) is methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate is COC(=O)CCCOCCOCCOCCCCCCOc1cccc([C@H](C)N)c1.
What is the InChIKey of methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?
The InChIKey is JKKHKMHXHPYTJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H39NO6/c1-20(24)21-9-7-10-22(19-21)30-14-6-4-3-5-12-27-15-17-29-18-16-28-13-8-11-23(25)26-2/h7,9-10,19-20H,3-6,8,11-18,24H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate has a molecular weight of 425.57 g/mol, XLogP of 3.65, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 164593088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).