N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide

C32H39NO5 — CID 165010410

IUPACN-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1ccc(C(OCC2CC(O)C(NC(C)=O)C(C)C2C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H39NO5/c1-21-22(2)31(33-23(3)34)30(35)19-24(21)20-38-32(25-9-7-6-8-10-25,26-11-15-28(36-4)16-12-26)27-13-17-29(37-5)18-14-27/h6-18,21-22,24,30-31,35H,19-20H2,1-5H3,(H,33,34)
InChIKeyAYHXJTBYXKJYMX-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.17
Rot. Bonds9

About N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide

N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide (PubChem CID 165010410) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide
PubChem CID165010410
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC NameN-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1ccc(C(OCC2CC(O)C(NC(C)=O)C(C)C2C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H39NO5/c1-21-22(2)31(33-23(3)34)30(35)19-24(21)20-38-32(25-9-7-6-8-10-25,26-11-15-28(36-4)16-12-26)27-13-17-29(37-5)18-14-27/h6-18,21-22,24,30-31,35H,19-20H2,1-5H3,(H,33,34)
InChIKeyAYHXJTBYXKJYMX-UHFFFAOYSA-N
XLogP5.17
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047
N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
CID 57370145
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
N-[2-hydroxy-4,5-dimethoxy-6-(trityloxymethyl)oxan-3-yl]acetamide
CID 171123946
1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 159837849
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 157098843
N-[1-[(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 118705340
N-[(3aR,5R,6R,6aS)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-yl]acetamide
CID 163296455
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137
CID 89240141
CID 89240141
[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 164788381

Frequently Asked Questions

What is the IUPAC name of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide (CID 165010410) is N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide is COc1ccc(C(OCC2CC(O)C(NC(C)=O)C(C)C2C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is AYHXJTBYXKJYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-21-22(2)31(33-23(3)34)30(35)19-24(21)20-38-32(25-9-7-6-8-10-25,26-11-15-28(36-4)16-12-26)27-13-17-29(37-5)18-14-27/h6-18,21-22,24,30-31,35H,19-20H2,1-5H3,(H,33,34).
What are the key properties of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide?
N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 517.67 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 165010410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).