3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide

C28H34N2O4 — CID 143112752

IUPAC3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(CCNC(=O)c2cccc(CC(C)(C)NCC(O)c3cc(O)cc(O)c3)c2)cc1
InChIInChI=1S/C28H34N2O4/c1-19-7-9-20(10-8-19)11-12-29-27(34)22-6-4-5-21(13-22)17-28(2,3)30-18-26(33)23-14-24(31)16-25(32)15-23/h4-10,13-16,26,30-33H,11-12,17-18H2,1-3H3,(H,29,34)
InChIKeyJOKJUOGSYXGZTQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.02
Rot. Bonds10

About 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide

3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide (PubChem CID 143112752) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide
PubChem CID143112752
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(CCNC(=O)c2cccc(CC(C)(C)NCC(O)c3cc(O)cc(O)c3)c2)cc1
InChIInChI=1S/C28H34N2O4/c1-19-7-9-20(10-8-19)11-12-29-27(34)22-6-4-5-21(13-22)17-28(2,3)30-18-26(33)23-14-24(31)16-25(32)15-23/h4-10,13-16,26,30-33H,11-12,17-18H2,1-3H3,(H,29,34)
InChIKeyJOKJUOGSYXGZTQ-UHFFFAOYSA-N
XLogP4.02
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11443539
N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68838662
N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11621108
3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide
CID 11294519
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-propoxyethyl)acetamide
CID 68838640
3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide
CID 87547811
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
N-(cyclohexylmethyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68837438
N-[2-(4-hydroxy-2,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11642650
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
CID 68840830
N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 69027070
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide (CID 143112752) is 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide is Cc1ccc(CCNC(=O)c2cccc(CC(C)(C)NCC(O)c3cc(O)cc(O)c3)c2)cc1.
What is the InChIKey of 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide?
The InChIKey is JOKJUOGSYXGZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19-7-9-20(10-8-19)11-12-29-27(34)22-6-4-5-21(13-22)17-28(2,3)30-18-26(33)23-14-24(31)16-25(32)15-23/h4-10,13-16,26,30-33H,11-12,17-18H2,1-3H3,(H,29,34).
What are the key properties of 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide?
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 4.02, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 143112752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).