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

C29H42N2O3 — CID 10205240

IUPACpropan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
SMILESCC(C)OC(=O)CNCC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)Cc1ccccc1
InChIInChI=1S/C29H42N2O3/c1-22(2)34-28(33)20-30-19-25(17-24-9-6-5-7-10-24)13-15-31-16-14-29(4,23(3)21-31)26-11-8-12-27(32)18-26/h5-12,18,22-23,25,30,32H,13-17,19-21H2,1-4H3
InChIKeyPSEYDIYYTIFMMT-UHFFFAOYSA-N
MW466.67 g/mol
LogP4.78
Rot. Bonds11

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

propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate (PubChem CID 10205240) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
PubChem CID10205240
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Namepropan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
SMILESCC(C)OC(=O)CNCC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)Cc1ccccc1
InChIInChI=1S/C29H42N2O3/c1-22(2)34-28(33)20-30-19-25(17-24-9-6-5-7-10-24)13-15-31-16-14-29(4,23(3)21-31)26-11-8-12-27(32)18-26/h5-12,18,22-23,25,30,32H,13-17,19-21H2,1-4H3
InChIKeyPSEYDIYYTIFMMT-UHFFFAOYSA-N
XLogP4.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
4-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]-N-ethylbutanamide
CID 10140633
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
(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
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771
3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 18648607
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate (CID 10205240) is propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate is CC(C)OC(=O)CNCC(CCN1CCC(C)(c2cccc(O)c2)C(C)C1)Cc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
The InChIKey is PSEYDIYYTIFMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-22(2)34-28(33)20-30-19-25(17-24-9-6-5-7-10-24)13-15-31-16-14-29(4,23(3)21-31)26-11-8-12-27(32)18-26/h5-12,18,22-23,25,30,32H,13-17,19-21H2,1-4H3.
What are the key properties of propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate?
propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate has a molecular weight of 466.67 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate is sourced from PubChem (CID 10205240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).