N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide

C29H38N2O4 — CID 68837489

IUPACN-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
SMILESCC(Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C29H38N2O4/c1-18(30-17-27(34)24-11-25(32)13-26(33)12-24)5-19-3-2-4-20(6-19)10-28(35)31-29-14-21-7-22(15-29)9-23(8-21)16-29/h2-4,6,11-13,18,21-23,27,30,32-34H,5,7-10,14-17H2,1H3,(H,31,35)
InChIKeyFEXYCDPGPJBXSX-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.98
Rot. Bonds9

About N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide

N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide (PubChem CID 68837489) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
PubChem CID68837489
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC NameN-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
SMILESCC(Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C29H38N2O4/c1-18(30-17-27(34)24-11-25(32)13-26(33)12-24)5-19-3-2-4-20(6-19)10-28(35)31-29-14-21-7-22(15-29)9-23(8-21)16-29/h2-4,6,11-13,18,21-23,27,30,32-34H,5,7-10,14-17H2,1H3,(H,31,35)
InChIKeyFEXYCDPGPJBXSX-UHFFFAOYSA-N
XLogP3.98
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11420492
N-(1-adamantyl)-2-[3-(2-methylpropyl)phenyl]acetamide
CID 70948173
2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
CID 163913441
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68836829
5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362
5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 67520606
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid
CID 67537373
3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68976870
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-N-(2-naphthalen-1-ylethyl)benzamide
CID 68836499
5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide (CID 68837489) is N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide is CC(Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NCC(O)c1cc(O)cc(O)c1.
What is the InChIKey of N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
The InChIKey is FEXYCDPGPJBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-18(30-17-27(34)24-11-25(32)13-26(33)12-24)5-19-3-2-4-20(6-19)10-28(35)31-29-14-21-7-22(15-29)9-23(8-21)16-29/h2-4,6,11-13,18,21-23,27,30,32-34H,5,7-10,14-17H2,1H3,(H,31,35).
What are the key properties of N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide has a molecular weight of 478.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 68837489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).