2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

C27H39N3O4 — CID 91335094

IUPAC2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCCCN2CCOCC2)c1)NCC(O)c1ccc(O)cc1
InChIInChI=1S/C27H39N3O4/c1-27(2,29-20-25(32)23-7-9-24(31)10-8-23)19-22-6-3-5-21(17-22)18-26(33)28-11-4-12-30-13-15-34-16-14-30/h3,5-10,17,25,29,31-32H,4,11-16,18-20H2,1-2H3,(H,28,33)
InChIKeyKOLRHBVVGFALHV-UHFFFAOYSA-N
MW469.63 g/mol
LogP2.42
Rot. Bonds12

About 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 91335094) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID91335094
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCCCN2CCOCC2)c1)NCC(O)c1ccc(O)cc1
InChIInChI=1S/C27H39N3O4/c1-27(2,29-20-25(32)23-7-9-24(31)10-8-23)19-22-6-3-5-21(17-22)18-26(33)28-11-4-12-30-13-15-34-16-14-30/h3,5-10,17,25,29,31-32H,4,11-16,18-20H2,1-2H3,(H,28,33)
InChIKeyKOLRHBVVGFALHV-UHFFFAOYSA-N
XLogP2.42
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.42
H-Bond Donors ≤ 54
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-(3-morpholin-4-ylpropyl)acetamide
CID 68837397
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
2-(3-hydroxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 62992551
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-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 67414182
2-(4-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78823248
3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 90891797
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide
CID 11363371
N-[3-[4-[3-acetamido-2-(4-hydroxyphenyl)propyl]piperazin-1-yl]propyl]-2-(4-hydroxyphenyl)acetamide
CID 176667518

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 91335094) is 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is CC(C)(Cc1cccc(CC(=O)NCCCN2CCOCC2)c1)NCC(O)c1ccc(O)cc1.
What is the InChIKey of 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is KOLRHBVVGFALHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-27(2,29-20-25(32)23-7-9-24(31)10-8-23)19-22-6-3-5-21(17-22)18-26(33)28-11-4-12-30-13-15-34-16-14-30/h3,5-10,17,25,29,31-32H,4,11-16,18-20H2,1-2H3,(H,28,33).
What are the key properties of 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 469.63 g/mol, XLogP of 2.42, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 91335094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).