3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide

C29H36N2O3 — CID 90891797

IUPAC3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1cccc(CC(C)(C)NCC(O)c2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C29H36N2O3/c1-21(24-10-5-4-6-11-24)31-28(34)17-12-22-8-7-9-23(18-22)19-29(2,3)30-20-27(33)25-13-15-26(32)16-14-25/h4-11,13-16,18,21,27,30,32-33H,12,17,19-20H2,1-3H3,(H,31,34)/t21-,27?/m0/s1
InChIKeyZGVCUZLTAUWYHJ-LWAJAQLZSA-N
MW460.62 g/mol
LogP4.85
Rot. Bonds11

About 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide

3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 90891797) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID90891797
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1cccc(CC(C)(C)NCC(O)c2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C29H36N2O3/c1-21(24-10-5-4-6-11-24)31-28(34)17-12-22-8-7-9-23(18-22)19-29(2,3)30-20-27(33)25-13-15-26(32)16-14-25/h4-11,13-16,18,21,27,30,32-33H,12,17,19-20H2,1-3H3,(H,31,34)/t21-,27?/m0/s1
InChIKeyZGVCUZLTAUWYHJ-LWAJAQLZSA-N
XLogP4.85
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide
CID 11563063
2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 91335094
3-(3-chloro-4-methylphenyl)-N-(1-phenylethyl)propanamide
CID 42925205
3-(3-aminophenyl)-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 115341637
3-(3-aminophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 115341627
N-[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]-2-methylpropanamide
CID 22769489
(2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91807480
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol
CID 11662930
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
CID 90963534
2-[(2-methyl-4-phenylbutan-2-yl)amino]-1-phenylethanol
CID 115690807
N-[(2S)-2-hydroxy-2-phenylethyl]-3-phenylpropanamide
CID 93032888

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide (CID 90891797) is 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)CCc1cccc(CC(C)(C)NCC(O)c2ccc(O)cc2)c1)c1ccccc1.
What is the InChIKey of 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is ZGVCUZLTAUWYHJ-LWAJAQLZSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-21(24-10-5-4-6-11-24)31-28(34)17-12-22-8-7-9-23(18-22)19-29(2,3)30-20-27(33)25-13-15-26(32)16-14-25/h4-11,13-16,18,21,27,30,32-33H,12,17,19-20H2,1-3H3,(H,31,34)/t21-,27?/m0/s1.
What are the key properties of 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide?
3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 460.62 g/mol, XLogP of 4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 90891797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).