methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate

C19H27ClN2O3 — CID 86984115

IUPACmethyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCCCCNC(=O)C1CCN(C(C(=O)OC)c2ccccc2Cl)CC1
InChIInChI=1S/C19H27ClN2O3/c1-3-4-11-21-18(23)14-9-12-22(13-10-14)17(19(24)25-2)15-7-5-6-8-16(15)20/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,23)
InChIKeyAXLAXVNQPPIEHU-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.18
Rot. Bonds7

About methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate

methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 86984115) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID86984115
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Namemethyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCCCCNC(=O)C1CCN(C(C(=O)OC)c2ccccc2Cl)CC1
InChIInChI=1S/C19H27ClN2O3/c1-3-4-11-21-18(23)14-9-12-22(13-10-14)17(19(24)25-2)15-7-5-6-8-16(15)20/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,23)
InChIKeyAXLAXVNQPPIEHU-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate (CID 86984115) is methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate is CCCCNC(=O)C1CCN(C(C(=O)OC)c2ccccc2Cl)CC1.
What is the InChIKey of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is AXLAXVNQPPIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-3-4-11-21-18(23)14-9-12-22(13-10-14)17(19(24)25-2)15-7-5-6-8-16(15)20/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 366.89 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 86984115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).