N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride

C28H41ClN2O5 — CID 70059089

IUPACN-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride
SMILESCCCN(CCCCCCNC(=O)COc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1.Cl
InChIInChI=1S/C28H40N2O5.ClH/c1-3-17-30(22-13-14-23-21(19-22)12-15-24(31)28(23)33)18-9-5-4-8-16-29-27(32)20-35-26-11-7-6-10-25(26)34-2;/h6-7,10-12,15,22,31,33H,3-5,8-9,13-14,16-20H2,1-2H3,(H,29,32);1H/t22-;/m0./s1
InChIKeyMZFSJBAYBVNVKW-FTBISJDPSA-N
MW521.10 g/mol
LogP4.85
Rot. Bonds14

About N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride

N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride (PubChem CID 70059089) has the molecular formula C28H41ClN2O5 and a molecular weight of 521.10 g/mol. Its IUPAC name is N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride
PubChem CID70059089
Molecular FormulaC28H41ClN2O5
Molecular Weight521.10 g/mol
Exact Mass520.27
IUPAC NameN-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride
SMILESCCCN(CCCCCCNC(=O)COc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1.Cl
InChIInChI=1S/C28H40N2O5.ClH/c1-3-17-30(22-13-14-23-21(19-22)12-15-24(31)28(23)33)18-9-5-4-8-16-29-27(32)20-35-26-11-7-6-10-25(26)34-2;/h6-7,10-12,15,22,31,33H,3-5,8-9,13-14,16-20H2,1-2H3,(H,29,32);1H/t22-;/m0./s1
InChIKeyMZFSJBAYBVNVKW-FTBISJDPSA-N
XLogP4.85
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.10
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride
CID 18707438
6-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906072
(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877973
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877949
(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
CID 70066132
(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 70064510
(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877944
5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 22877927
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
5-methoxy-N-pentyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;oxalic acid
CID 90668689
6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22905967

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride?
The IUPAC name of N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride (CID 70059089) is N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride?
The canonical SMILES for N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride is CCCN(CCCCCCNC(=O)COc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1.Cl.
What is the InChIKey of N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride?
The InChIKey is MZFSJBAYBVNVKW-FTBISJDPSA-N. The full InChI is InChI=1S/C28H40N2O5.ClH/c1-3-17-30(22-13-14-23-21(19-22)12-15-24(31)28(23)33)18-9-5-4-8-16-29-27(32)20-35-26-11-7-6-10-25(26)34-2;/h6-7,10-12,15,22,31,33H,3-5,8-9,13-14,16-20H2,1-2H3,(H,29,32);1H/t22-;/m0./s1.
What are the key properties of N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride?
N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride has a molecular weight of 521.10 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride is sourced from PubChem (CID 70059089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).