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

C28H40N2O3 — CID 10161241

IUPACethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
SMILESCCOC(=O)CNCC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)Cc1ccccc1
InChIInChI=1S/C28H40N2O3/c1-4-33-27(32)20-29-19-24(17-23-9-6-5-7-10-23)13-15-30-16-14-28(3,22(2)21-30)25-11-8-12-26(31)18-25/h5-12,18,22,24,29,31H,4,13-17,19-21H2,1-3H3
InChIKeyLGYWZQZJDWTJJS-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.39
Rot. Bonds11

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

ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate (PubChem CID 10161241) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
PubChem CID10161241
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Nameethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
SMILESCCOC(=O)CNCC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)Cc1ccccc1
InChIInChI=1S/C28H40N2O3/c1-4-33-27(32)20-29-19-24(17-23-9-6-5-7-10-23)13-15-30-16-14-28(3,22(2)21-30)25-11-8-12-26(31)18-25/h5-12,18,22,24,29,31H,4,13-17,19-21H2,1-3H3
InChIKeyLGYWZQZJDWTJJS-UHFFFAOYSA-N
XLogP4.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10205240
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
4-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]-N-ethylbutanamide
CID 10140633
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate
CID 71529085
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate
CID 57184815

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate (CID 10161241) is ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate is CCOC(=O)CNCC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)Cc1ccccc1.
What is the InChIKey of ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
The InChIKey is LGYWZQZJDWTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-4-33-27(32)20-29-19-24(17-23-9-6-5-7-10-23)13-15-30-16-14-28(3,22(2)21-30)25-11-8-12-26(31)18-25/h5-12,18,22,24,29,31H,4,13-17,19-21H2,1-3H3.
What are the key properties of ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate has a molecular weight of 452.64 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate is sourced from PubChem (CID 10161241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).