4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol

C29H44N2O3 — CID 67943405

IUPAC4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
SMILESCCCN(CCCCCCCN1CCCC1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1
InChIInChI=1S/C29H44N2O3/c1-2-17-30(21-16-24-10-13-27(32)14-11-24)18-6-4-3-5-7-19-31-20-8-9-26(31)22-25-12-15-28(33)29(34)23-25/h10-15,23,26,32-34H,2-9,16-22H2,1H3
InChIKeyWBJIABYHEWNDME-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.72
Rot. Bonds15

About 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol

4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol (PubChem CID 67943405) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
PubChem CID67943405
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
SMILESCCCN(CCCCCCCN1CCCC1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1
InChIInChI=1S/C29H44N2O3/c1-2-17-30(21-16-24-10-13-27(32)14-11-24)18-6-4-3-5-7-19-31-20-8-9-26(31)22-25-12-15-28(33)29(34)23-25/h10-15,23,26,32-34H,2-9,16-22H2,1H3
InChIKeyWBJIABYHEWNDME-UHFFFAOYSA-N
XLogP5.72
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.72
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-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride
CID 67943421
4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 67943428
4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide
CID 67943419
4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol
CID 67943472
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-[ethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672365
[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
CID 72735622
4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672367
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-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol (CID 67943405) is 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol is CCCN(CCCCCCCN1CCCC1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1.
What is the InChIKey of 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
The InChIKey is WBJIABYHEWNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-2-17-30(21-16-24-10-13-27(32)14-11-24)18-6-4-3-5-7-19-31-20-8-9-26(31)22-25-12-15-28(33)29(34)23-25/h10-15,23,26,32-34H,2-9,16-22H2,1H3.
What are the key properties of 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?
4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol has a molecular weight of 468.68 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 67943405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).