methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate

C25H33FN2O2 — CID 70873728

IUPACmethyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate
SMILESCCN(c1cc(F)cc(C(=O)OC)c1C)C1CC(C)N(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H33FN2O2/c1-6-27(24-15-21(26)14-23(19(24)4)25(29)30-5)22-12-17(2)28(18(3)13-22)16-20-10-8-7-9-11-20/h7-11,14-15,17-18,22H,6,12-13,16H2,1-5H3
InChIKeyNOFMKMPNRBHYSG-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.19
Rot. Bonds6

About methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate

methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate (PubChem CID 70873728) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate
PubChem CID70873728
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Namemethyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate
SMILESCCN(c1cc(F)cc(C(=O)OC)c1C)C1CC(C)N(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H33FN2O2/c1-6-27(24-15-21(26)14-23(19(24)4)25(29)30-5)22-12-17(2)28(18(3)13-22)16-20-10-8-7-9-11-20/h7-11,14-15,17-18,22H,6,12-13,16H2,1-5H3
InChIKeyNOFMKMPNRBHYSG-UHFFFAOYSA-N
XLogP5.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate?
The IUPAC name of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate (CID 70873728) is methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate is CCN(c1cc(F)cc(C(=O)OC)c1C)C1CC(C)N(Cc2ccccc2)C(C)C1.
What is the InChIKey of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate?
The InChIKey is NOFMKMPNRBHYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-6-27(24-15-21(26)14-23(19(24)4)25(29)30-5)22-12-17(2)28(18(3)13-22)16-20-10-8-7-9-11-20/h7-11,14-15,17-18,22H,6,12-13,16H2,1-5H3.
What are the key properties of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate?
methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate has a molecular weight of 412.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-5-fluoro-2-methylbenzoate is sourced from PubChem (CID 70873728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).