ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate

C28H38N2O4 — CID 67690480

IUPACethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1
InChIInChI=1S/C28H38N2O4/c1-4-34-27(33)18-29-17-26(32)23(15-22-9-6-5-7-10-22)20-30-14-13-28(3,21(2)19-30)24-11-8-12-25(31)16-24/h5-12,16,21,23,29,31H,4,13-15,17-20H2,1-3H3
InChIKeyGQKXJROSMRUZES-UHFFFAOYSA-N
MW466.62 g/mol
LogP3.57
Rot. Bonds11

About ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate

ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate (PubChem CID 67690480) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
PubChem CID67690480
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Nameethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1
InChIInChI=1S/C28H38N2O4/c1-4-34-27(33)18-29-17-26(32)23(15-22-9-6-5-7-10-22)20-30-14-13-28(3,21(2)19-30)24-11-8-12-25(31)16-24/h5-12,16,21,23,29,31H,4,13-15,17-20H2,1-3H3
InChIKeyGQKXJROSMRUZES-UHFFFAOYSA-N
XLogP3.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate
CID 71529085
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10205240
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate (CID 67690480) is ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate is CCOC(=O)CNCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1.
What is the InChIKey of ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate?
The InChIKey is GQKXJROSMRUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-4-34-27(33)18-29-17-26(32)23(15-22-9-6-5-7-10-22)20-30-14-13-28(3,21(2)19-30)24-11-8-12-25(31)16-24/h5-12,16,21,23,29,31H,4,13-15,17-20H2,1-3H3.
What are the key properties of ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate?
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate has a molecular weight of 466.62 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate is sourced from PubChem (CID 67690480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).