(3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone

C22H27NO4 — CID 95552525

IUPAC(3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCOc1cccc(CC[C@H]2CCCN(C(=O)c3ccc(OC)c(O)c3)C2)c1
InChIInChI=1S/C22H27NO4/c1-26-19-7-3-5-16(13-19)8-9-17-6-4-12-23(15-17)22(25)18-10-11-21(27-2)20(24)14-18/h3,5,7,10-11,13-14,17,24H,4,6,8-9,12,15H2,1-2H3/t17-/m1/s1
InChIKeySRFUHDCEEGZQTN-QGZVFWFLSA-N
MW369.46 g/mol
LogP3.89
Rot. Bonds6

About (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone

(3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 95552525) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID95552525
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCOc1cccc(CC[C@H]2CCCN(C(=O)c3ccc(OC)c(O)c3)C2)c1
InChIInChI=1S/C22H27NO4/c1-26-19-7-3-5-16(13-19)8-9-17-6-4-12-23(15-17)22(25)18-10-11-21(27-2)20(24)14-18/h3,5,7,10-11,13-14,17,24H,4,6,8-9,12,15H2,1-2H3/t17-/m1/s1
InChIKeySRFUHDCEEGZQTN-QGZVFWFLSA-N
XLogP3.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-4-methoxyphenyl)-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 56872600
1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 42455323
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45243638
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
(3-hydroxy-4-methoxyphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112696542
(1-ethylpiperidin-4-yl)-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 25298064
N-[2-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56866134
N-[2-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 95524841
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 45219675
[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 95717775
(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132316
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone (CID 95552525) is (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone is COc1cccc(CC[C@H]2CCCN(C(=O)c3ccc(OC)c(O)c3)C2)c1.
What is the InChIKey of (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is SRFUHDCEEGZQTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO4/c1-26-19-7-3-5-16(13-19)8-9-17-6-4-12-23(15-17)22(25)18-10-11-21(27-2)20(24)14-18/h3,5,7,10-11,13-14,17,24H,4,6,8-9,12,15H2,1-2H3/t17-/m1/s1.
What are the key properties of (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
(3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 369.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95552525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).