1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one

C23H29NO2 — CID 10428021

IUPAC1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@H]1CN(C(=O)CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C23H29NO2/c1-18-17-24(22(26)13-6-10-19-8-4-3-5-9-19)15-14-23(18,2)20-11-7-12-21(25)16-20/h3-5,7-9,11-12,16,18,25H,6,10,13-15,17H2,1-2H3/t18-,23+/m0/s1
InChIKeySZCLHHXZKXHUPW-FDDCHVKYSA-N
MW351.49 g/mol
LogP4.54
Rot. Bonds5

About 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one

1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 10428021) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
PubChem CID10428021
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@H]1CN(C(=O)CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C23H29NO2/c1-18-17-24(22(26)13-6-10-19-8-4-3-5-9-19)15-14-23(18,2)20-11-7-12-21(25)16-20/h3-5,7-9,11-12,16,18,25H,6,10,13-15,17H2,1-2H3/t18-,23+/m0/s1
InChIKeySZCLHHXZKXHUPW-FDDCHVKYSA-N
XLogP4.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one (CID 10428021) is 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one is C[C@H]1CN(C(=O)CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is SZCLHHXZKXHUPW-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-18-17-24(22(26)13-6-10-19-8-4-3-5-9-19)15-14-23(18,2)20-11-7-12-21(25)16-20/h3-5,7-9,11-12,16,18,25H,6,10,13-15,17H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 10428021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).