methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate

C19H25N3O3 — CID 71909201

IUPACmethyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate
SMILESCCCNC(=O)C1CCN(Cc2cccc(C(=O)OC)c2C#N)CC1
InChIInChI=1S/C19H25N3O3/c1-3-9-21-18(23)14-7-10-22(11-8-14)13-15-5-4-6-16(17(15)12-20)19(24)25-2/h4-6,14H,3,7-11,13H2,1-2H3,(H,21,23)
InChIKeyLOQXPHUYISTELA-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate

methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate (PubChem CID 71909201) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate
PubChem CID71909201
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate
SMILESCCCNC(=O)C1CCN(Cc2cccc(C(=O)OC)c2C#N)CC1
InChIInChI=1S/C19H25N3O3/c1-3-9-21-18(23)14-7-10-22(11-8-14)13-15-5-4-6-16(17(15)12-20)19(24)25-2/h4-6,14H,3,7-11,13H2,1-2H3,(H,21,23)
InChIKeyLOQXPHUYISTELA-UHFFFAOYSA-N
XLogP2.08
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate (CID 71909201) is methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate is CCCNC(=O)C1CCN(Cc2cccc(C(=O)OC)c2C#N)CC1.
What is the InChIKey of methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is LOQXPHUYISTELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-9-21-18(23)14-7-10-22(11-8-14)13-15-5-4-6-16(17(15)12-20)19(24)25-2/h4-6,14H,3,7-11,13H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate?
methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 343.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 71909201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).