(1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

C25H32ClNO3 — CID 3054645

IUPAC(1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCC1CCCN(C)C1
InChIInChI=1S/C25H32ClNO3/c1-4-25(2,24(28)29-18-21-6-5-15-27(3)17-21)30-23-13-9-20(10-14-23)16-19-7-11-22(26)12-8-19/h7-14,21H,4-6,15-18H2,1-3H3
InChIKeyQKWASZVVRPBHFC-UHFFFAOYSA-N
MW429.99 g/mol
LogP5.36
Rot. Bonds8

About (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

(1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (PubChem CID 3054645) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
PubChem CID3054645
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name(1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCC1CCCN(C)C1
InChIInChI=1S/C25H32ClNO3/c1-4-25(2,24(28)29-18-21-6-5-15-27(3)17-21)30-23-13-9-20(10-14-23)16-19-7-11-22(26)12-8-19/h7-14,21H,4-6,15-18H2,1-3H3
InChIKeyQKWASZVVRPBHFC-UHFFFAOYSA-N
XLogP5.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The IUPAC name of (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (CID 3054645) is (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.
What is the SMILES notation for (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The canonical SMILES for (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCC1CCCN(C)C1.
What is the InChIKey of (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The InChIKey is QKWASZVVRPBHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO3/c1-4-25(2,24(28)29-18-21-6-5-15-27(3)17-21)30-23-13-9-20(10-14-23)16-19-7-11-22(26)12-8-19/h7-14,21H,4-6,15-18H2,1-3H3.
What are the key properties of (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
(1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate has a molecular weight of 429.99 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 3054645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).