2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

C27H39N3O5 — CID 68837397

IUPAC2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCCCN2CCOCC2)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H39N3O5/c1-27(2,29-19-25(33)22-15-23(31)17-24(32)16-22)18-21-6-3-5-20(13-21)14-26(34)28-7-4-8-30-9-11-35-12-10-30/h3,5-6,13,15-17,25,29,31-33H,4,7-12,14,18-19H2,1-2H3,(H,28,34)
InChIKeyRUPXOZOSDOVBJQ-UHFFFAOYSA-N
MW485.63 g/mol
LogP2.12
Rot. Bonds12

About 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 68837397) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID68837397
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCCCN2CCOCC2)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H39N3O5/c1-27(2,29-19-25(33)22-15-23(31)17-24(32)16-22)18-21-6-3-5-20(13-21)14-26(34)28-7-4-8-30-9-11-35-12-10-30/h3,5-6,13,15-17,25,29,31-33H,4,7-12,14,18-19H2,1-2H3,(H,28,34)
InChIKeyRUPXOZOSDOVBJQ-UHFFFAOYSA-N
XLogP2.12
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 91335094
2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 11598541
2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 11634492
N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68838662
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 68837753
2-(3-hydroxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 62992551
N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
CID 90942421
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
CID 90963534
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
1-[2-(3-hydroxyphenyl)ethyl]-3-(4-morpholin-4-ylbutyl)urea
CID 99816188
2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
CID 11598243

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 68837397) is 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is CC(C)(Cc1cccc(CC(=O)NCCCN2CCOCC2)c1)NCC(O)c1cc(O)cc(O)c1.
What is the InChIKey of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is RUPXOZOSDOVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-27(2,29-19-25(33)22-15-23(31)17-24(32)16-22)18-21-6-3-5-20(13-21)14-26(34)28-7-4-8-30-9-11-35-12-10-30/h3,5-6,13,15-17,25,29,31-33H,4,7-12,14,18-19H2,1-2H3,(H,28,34).
What are the key properties of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 485.63 g/mol, XLogP of 2.12, 12 rotatable bonds, 5 hydrogen bond donors, and 7 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-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 68837397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).