4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol

C28H42N2O3 — CID 67943428

IUPAC4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
SMILESCCCCN(CCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1
InChIInChI=1S/C28H42N2O3/c1-2-3-16-29(20-15-23-9-12-26(31)13-10-23)17-5-4-6-18-30-19-7-8-25(30)21-24-11-14-27(32)28(33)22-24/h9-14,22,25,31-33H,2-8,15-21H2,1H3/t25-/m1/s1
InChIKeyVZVWIINIVWRRHK-RUZDIDTESA-N
MW454.66 g/mol
LogP5.33
Rot. Bonds14

About 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol

4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol (PubChem CID 67943428) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
PubChem CID67943428
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
SMILESCCCCN(CCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1
InChIInChI=1S/C28H42N2O3/c1-2-3-16-29(20-15-23-9-12-26(31)13-10-23)17-5-4-6-18-30-19-7-8-25(30)21-24-11-14-27(32)28(33)22-24/h9-14,22,25,31-33H,2-8,15-21H2,1H3/t25-/m1/s1
InChIKeyVZVWIINIVWRRHK-RUZDIDTESA-N
XLogP5.33
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 67943405
4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride
CID 67943421
4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol
CID 67943472
4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide
CID 67943419
4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 19884880
4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol
CID 3044552
4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 94064047
4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672369
4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672367
[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
CID 72735622
4-[4-(2-methylpiperidin-1-yl)butyl]phenol
CID 82187998
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol (CID 67943428) is 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol is CCCCN(CCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1.
What is the InChIKey of 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
The InChIKey is VZVWIINIVWRRHK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H42N2O3/c1-2-3-16-29(20-15-23-9-12-26(31)13-10-23)17-5-4-6-18-30-19-7-8-25(30)21-24-11-14-27(32)28(33)22-24/h9-14,22,25,31-33H,2-8,15-21H2,1H3/t25-/m1/s1.
What are the key properties of 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol has a molecular weight of 454.66 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 67943428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).