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[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone

C22H27NO3 — CID 124822421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc(C[C@@H]2CN(C(=O)c3cccc(C)c3)CC[C@H]2OC)cc1
InChIInChI=1S/C22H27NO3/c1-16-5-4-6-18(13-16)22(24)23-12-11-21(26-3)19(15-23)14-17-7-9-20(25-2)10-8-17/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21-/m1/s1
InChIKeyVRVONEIDRSKVDM-TZIWHRDSSA-N
MW353.46 g/mol
LogP3.72
Rot. Bonds5

About [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone

[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 124822421) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID124822421
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc(C[C@@H]2CN(C(=O)c3cccc(C)c3)CC[C@H]2OC)cc1
InChIInChI=1S/C22H27NO3/c1-16-5-4-6-18(13-16)22(24)23-12-11-21(26-3)19(15-23)14-17-7-9-20(25-2)10-8-17/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21-/m1/s1
InChIKeyVRVONEIDRSKVDM-TZIWHRDSSA-N
XLogP3.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone (CID 124822421) is [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone is COc1ccc(C[C@@H]2CN(C(=O)c3cccc(C)c3)CC[C@H]2OC)cc1.
What is the InChIKey of [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is VRVONEIDRSKVDM-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16-5-4-6-18(13-16)22(24)23-12-11-21(26-3)19(15-23)14-17-7-9-20(25-2)10-8-17/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 353.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 124822421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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