N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide

C26H36N2O3 — CID 70126579

IUPACN-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide
SMILESCC(=O)N(c1ccc(O)cc1)[C@H](CN1CC[C@@H](c2cccc(O)c2)[C@@H](C)C1C)C(C)C
InChIInChI=1S/C26H36N2O3/c1-17(2)26(28(20(5)29)22-9-11-23(30)12-10-22)16-27-14-13-25(18(3)19(27)4)21-7-6-8-24(31)15-21/h6-12,15,17-19,25-26,30-31H,13-14,16H2,1-5H3/t18-,19?,25+,26+/m0/s1
InChIKeyHFJKQGJQQYLBDS-KZNLWVOJSA-N
MW424.59 g/mol
LogP4.99
Rot. Bonds6

About N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide

N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide (PubChem CID 70126579) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide
PubChem CID70126579
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC NameN-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide
SMILESCC(=O)N(c1ccc(O)cc1)[C@H](CN1CC[C@@H](c2cccc(O)c2)[C@@H](C)C1C)C(C)C
InChIInChI=1S/C26H36N2O3/c1-17(2)26(28(20(5)29)22-9-11-23(30)12-10-22)16-27-14-13-25(18(3)19(27)4)21-7-6-8-24(31)15-21/h6-12,15,17-19,25-26,30-31H,13-14,16H2,1-5H3/t18-,19?,25+,26+/m0/s1
InChIKeyHFJKQGJQQYLBDS-KZNLWVOJSA-N
XLogP4.99
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4R)-2,3-dimethyl-1-[2-(methylamino)ethyl]piperidin-4-yl]phenol
CID 57268633
3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol
CID 70127745
(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid
CID 23593778
methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate
CID 175319279
2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate
CID 69192165
3-[2-(aminomethyl)-1-methylpyrrolidin-3-yl]phenol
CID 105459318
3-[1-(2-amino-3-methylbutyl)piperidin-4-yl]phenol
CID 118239135
1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
CID 58977830
N-[(1S)-1-cyclopropylethyl]-N-phenylacetamide
CID 6950629
[(1S,2R)-2-(3-hydroxyphenyl)cyclopropyl]-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 124858444
3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride
CID 67947739
N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide
CID 67184093

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide (CID 70126579) is N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide is CC(=O)N(c1ccc(O)cc1)[C@H](CN1CC[C@@H](c2cccc(O)c2)[C@@H](C)C1C)C(C)C.
What is the InChIKey of N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide?
The InChIKey is HFJKQGJQQYLBDS-KZNLWVOJSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-17(2)26(28(20(5)29)22-9-11-23(30)12-10-22)16-27-14-13-25(18(3)19(27)4)21-7-6-8-24(31)15-21/h6-12,15,17-19,25-26,30-31H,13-14,16H2,1-5H3/t18-,19?,25+,26+/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide?
N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide has a molecular weight of 424.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 70126579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).