1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate

C17H26N2O6 — CID 177003732

IUPAC1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
SMILESCC(OC(=O)CCCCCN)OC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H26N2O6/c1-12(24-16(22)5-3-2-4-9-18)25-17(23)19-10-8-13-6-7-14(20)15(21)11-13/h6-7,11-12,20-21H,2-5,8-10,18H2,1H3,(H,19,23)
InChIKeyXFXRFQHJQPPBPM-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.77
Rot. Bonds10

About 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate

1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate (PubChem CID 177003732) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
PubChem CID177003732
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
SMILESCC(OC(=O)CCCCCN)OC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H26N2O6/c1-12(24-16(22)5-3-2-4-9-18)25-17(23)19-10-8-13-6-7-14(20)15(21)11-13/h6-7,11-12,20-21H,2-5,8-10,18H2,1H3,(H,19,23)
InChIKeyXFXRFQHJQPPBPM-UHFFFAOYSA-N
XLogP1.77
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid
CID 177003723
4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
CID 101213174
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
CID 118860312
[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
CID 177320797
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
7-amino-N-[2-(4-tert-butylphenyl)ethyl]heptanamide
CID 119706715
4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 175123795
7-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]heptanamide;hydrochloride
CID 119788188
1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate
CID 165070846

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate (CID 177003732) is 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate is CC(OC(=O)CCCCCN)OC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate?
The InChIKey is XFXRFQHJQPPBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-12(24-16(22)5-3-2-4-9-18)25-17(23)19-10-8-13-6-7-14(20)15(21)11-13/h6-7,11-12,20-21H,2-5,8-10,18H2,1H3,(H,19,23).
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate?
1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate has a molecular weight of 354.40 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate is sourced from PubChem (CID 177003732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).