(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate

C23H28ClNO3 — CID 3054644

IUPAC(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
SMILESCN1CCC(OC(=O)C(C)(C)Oc2ccc(Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H28ClNO3/c1-23(2,22(26)27-20-12-14-25(3)15-13-20)28-21-10-6-18(7-11-21)16-17-4-8-19(24)9-5-17/h4-11,20H,12-16H2,1-3H3
InChIKeyPKDSOYFHPKTVIU-UHFFFAOYSA-N
MW401.93 g/mol
LogP4.73
Rot. Bonds6

About (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate

(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate (PubChem CID 3054644) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
PubChem CID3054644
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
SMILESCN1CCC(OC(=O)C(C)(C)Oc2ccc(Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H28ClNO3/c1-23(2,22(26)27-20-12-14-25(3)15-13-20)28-21-10-6-18(7-11-21)16-17-4-8-19(24)9-5-17/h4-11,20H,12-16H2,1-3H3
InChIKeyPKDSOYFHPKTVIU-UHFFFAOYSA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate (CID 3054644) is (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate is CN1CCC(OC(=O)C(C)(C)Oc2ccc(Cc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate?
The InChIKey is PKDSOYFHPKTVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-23(2,22(26)27-20-12-14-25(3)15-13-20)28-21-10-6-18(7-11-21)16-17-4-8-19(24)9-5-17/h4-11,20H,12-16H2,1-3H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate?
(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate has a molecular weight of 401.93 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 3054644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).