2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate

C28H38N2O4 — CID 10226885

IUPAC2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate
SMILESCC(C)COC(=O)CNC(=O)C(Cc1ccccc1)N1CCC(C)(c2cccc(O)c2)C(C)C1
InChIInChI=1S/C28H38N2O4/c1-20(2)19-34-26(32)17-29-27(33)25(15-22-9-6-5-7-10-22)30-14-13-28(4,21(3)18-30)23-11-8-12-24(31)16-23/h5-12,16,20-21,25,31H,13-15,17-19H2,1-4H3,(H,29,33)
InChIKeySHOVTMQXIXXTIC-UHFFFAOYSA-N
MW466.62 g/mol
LogP3.92
Rot. Bonds9

About 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate

2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate (PubChem CID 10226885) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate
PubChem CID10226885
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate
SMILESCC(C)COC(=O)CNC(=O)C(Cc1ccccc1)N1CCC(C)(c2cccc(O)c2)C(C)C1
InChIInChI=1S/C28H38N2O4/c1-20(2)19-34-26(32)17-29-27(33)25(15-22-9-6-5-7-10-22)30-14-13-28(4,21(3)18-30)23-11-8-12-24(31)16-23/h5-12,16,20-21,25,31H,13-15,17-19H2,1-4H3,(H,29,33)
InChIKeySHOVTMQXIXXTIC-UHFFFAOYSA-N
XLogP3.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10205240
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
ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate
CID 71529085
methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride
CID 141350582

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate (CID 10226885) is 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate is CC(C)COC(=O)CNC(=O)C(Cc1ccccc1)N1CCC(C)(c2cccc(O)c2)C(C)C1.
What is the InChIKey of 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate?
The InChIKey is SHOVTMQXIXXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-20(2)19-34-26(32)17-29-27(33)25(15-22-9-6-5-7-10-22)30-14-13-28(4,21(3)18-30)23-11-8-12-24(31)16-23/h5-12,16,20-21,25,31H,13-15,17-19H2,1-4H3,(H,29,33).
What are the key properties of 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate?
2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate has a molecular weight of 466.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 10226885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).