N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide

C28H34N2O4 — CID 90942421

IUPACN-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
SMILESCCC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C28H34N2O4/c1-3-28(2,30-19-26(33)23-14-24(31)16-25(32)15-23)17-22-11-7-10-21(12-22)13-27(34)29-18-20-8-5-4-6-9-20/h4-12,14-16,26,30-33H,3,13,17-19H2,1-2H3,(H,29,34)
InChIKeyLHCQALQNRSCEOY-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.99
Rot. Bonds11

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

N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide (PubChem CID 90942421) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
PubChem CID90942421
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC NameN-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
SMILESCCC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C28H34N2O4/c1-3-28(2,30-19-26(33)23-14-24(31)16-25(32)15-23)17-22-11-7-10-21(12-22)13-27(34)29-18-20-8-5-4-6-9-20/h4-12,14-16,26,30-33H,3,13,17-19H2,1-2H3,(H,29,34)
InChIKeyLHCQALQNRSCEOY-UHFFFAOYSA-N
XLogP3.99
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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]-N-(2-propoxyethyl)acetamide
CID 68838640
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
CID 68840830
N-(cyclohexylmethyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68837438
N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69222896
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 68837397
2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
CID 163913441
1-(4-acetylpiperazin-1-yl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]ethanone
CID 68837079
N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
CID 68841486
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68836829
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 68841462

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide (CID 90942421) is N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide is CCC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NCC(O)c1cc(O)cc(O)c1.
What is the InChIKey of N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide?
The InChIKey is LHCQALQNRSCEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-3-28(2,30-19-26(33)23-14-24(31)16-25(32)15-23)17-22-11-7-10-21(12-22)13-27(34)29-18-20-8-5-4-6-9-20/h4-12,14-16,26,30-33H,3,13,17-19H2,1-2H3,(H,29,34).
What are the key properties of N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide?
N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide has a molecular weight of 462.59 g/mol, XLogP of 3.99, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide is sourced from PubChem (CID 90942421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).