2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide

C25H36N2O5 — CID 68840830

IUPAC2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C25H36N2O5/c1-4-32-10-6-9-26-24(31)12-18-7-5-8-19(11-18)16-25(2,3)27-17-23(30)20-13-21(28)15-22(29)14-20/h5,7-8,11,13-15,23,27-30H,4,6,9-10,12,16-17H2,1-3H3,(H,26,31)
InChIKeyYGKAUUHISDTVDY-UHFFFAOYSA-N
MW444.57 g/mol
LogP2.83
Rot. Bonds13

About 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide (PubChem CID 68840830) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
PubChem CID68840830
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C25H36N2O5/c1-4-32-10-6-9-26-24(31)12-18-7-5-8-19(11-18)16-25(2,3)27-17-23(30)20-13-21(28)15-22(29)14-20/h5,7-8,11,13-15,23,27-30H,4,6,9-10,12,16-17H2,1-3H3,(H,26,31)
InChIKeyYGKAUUHISDTVDY-UHFFFAOYSA-N
XLogP2.83
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-propoxyethyl)acetamide
CID 68838640
N-(cyclohexylmethyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68837438
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 68837397
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
CID 68841486
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide
CID 91241694
N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
CID 90942421
1-(4-acetylpiperazin-1-yl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]ethanone
CID 68837079
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 68841462
2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 91335094
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide
CID 143112752
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
CID 90963534

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide (CID 68840830) is 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc(O)c2)c1.
What is the InChIKey of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide?
The InChIKey is YGKAUUHISDTVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-4-32-10-6-9-26-24(31)12-18-7-5-8-19(11-18)16-25(2,3)27-17-23(30)20-13-21(28)15-22(29)14-20/h5,7-8,11,13-15,23,27-30H,4,6,9-10,12,16-17H2,1-3H3,(H,26,31).
What are the key properties of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide?
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide has a molecular weight of 444.57 g/mol, XLogP of 2.83, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 68840830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).