[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone

C26H32Cl2N2O4 — CID 177380474

IUPAC[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone
SMILESCN1CCC(COc2ccc(C(=O)N3CCC(O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)CC1
InChIInChI=1S/C26H32Cl2N2O4/c1-29-12-8-19(9-13-29)17-33-21-4-2-20(3-5-21)25(31)30-14-10-26(32,11-15-30)18-34-22-6-7-23(27)24(28)16-22/h2-7,16,19,32H,8-15,17-18H2,1H3
InChIKeyXVHNLEVVQHZNHG-UHFFFAOYSA-N
MW507.46 g/mol
LogP4.76
Rot. Bonds7

About [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone

[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone (PubChem CID 177380474) has the molecular formula C26H32Cl2N2O4 and a molecular weight of 507.46 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone
PubChem CID177380474
Molecular FormulaC26H32Cl2N2O4
Molecular Weight507.46 g/mol
Exact Mass506.17
IUPAC Name[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone
SMILESCN1CCC(COc2ccc(C(=O)N3CCC(O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)CC1
InChIInChI=1S/C26H32Cl2N2O4/c1-29-12-8-19(9-13-29)17-33-21-4-2-20(3-5-21)25(31)30-14-10-26(32,11-15-30)18-34-22-6-7-23(27)24(28)16-22/h2-7,16,19,32H,8-15,17-18H2,1H3
InChIKeyXVHNLEVVQHZNHG-UHFFFAOYSA-N
XLogP4.76
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone (CID 177380474) is [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone is CN1CCC(COc2ccc(C(=O)N3CCC(O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone?
The InChIKey is XVHNLEVVQHZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O4/c1-29-12-8-19(9-13-29)17-33-21-4-2-20(3-5-21)25(31)30-14-10-26(32,11-15-30)18-34-22-6-7-23(27)24(28)16-22/h2-7,16,19,32H,8-15,17-18H2,1H3.
What are the key properties of [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone?
[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone has a molecular weight of 507.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 177380474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).