methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate

C18H26N2O4 — CID 60510128

IUPACmethyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N2CCC(CO)CC2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(20-9-7-15(12-21)8-10-20)17(22)19-11-14-3-5-16(6-4-14)18(23)24-2/h3-6,13,15,21H,7-12H2,1-2H3,(H,19,22)
InChIKeyTZNYXZMMXQMPCJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.18
Rot. Bonds6

About methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate

methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate (PubChem CID 60510128) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
PubChem CID60510128
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N2CCC(CO)CC2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(20-9-7-15(12-21)8-10-20)17(22)19-11-14-3-5-16(6-4-14)18(23)24-2/h3-6,13,15,21H,7-12H2,1-2H3,(H,19,22)
InChIKeyTZNYXZMMXQMPCJ-UHFFFAOYSA-N
XLogP1.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate (CID 60510128) is methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)N2CCC(CO)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
The InChIKey is TZNYXZMMXQMPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(20-9-7-15(12-21)8-10-20)17(22)19-11-14-3-5-16(6-4-14)18(23)24-2/h3-6,13,15,21H,7-12H2,1-2H3,(H,19,22).
What are the key properties of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate has a molecular weight of 334.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate is sourced from PubChem (CID 60510128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).