methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate

C16H21ClN2O3 — CID 2243581

IUPACmethyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1
InChIInChI=1S/C16H21ClN2O3/c1-11-5-7-19(8-6-11)10-15(20)18-14-9-12(16(21)22-2)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)
InChIKeyVMEHJKKDVHVRQV-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.80
Rot. Bonds4

About methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate (PubChem CID 2243581) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate
PubChem CID2243581
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namemethyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1
InChIInChI=1S/C16H21ClN2O3/c1-11-5-7-19(8-6-11)10-15(20)18-14-9-12(16(21)22-2)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)
InChIKeyVMEHJKKDVHVRQV-UHFFFAOYSA-N
XLogP2.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate (CID 2243581) is methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate?
The InChIKey is VMEHJKKDVHVRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-11-5-7-19(8-6-11)10-15(20)18-14-9-12(16(21)22-2)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate has a molecular weight of 324.81 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2243581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).