methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate

C17H23ClN2O2 — CID 89095817

IUPACmethyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate
SMILESC=CCN(c1cc(Cl)cc(C(=O)OC)c1C)C1CCNCC1
InChIInChI=1S/C17H23ClN2O2/c1-4-9-20(14-5-7-19-8-6-14)16-11-13(18)10-15(12(16)2)17(21)22-3/h4,10-11,14,19H,1,5-9H2,2-3H3
InChIKeyPORVOBYMUUOKAO-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.18
Rot. Bonds5

About methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate

methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate (PubChem CID 89095817) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate
PubChem CID89095817
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Namemethyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate
SMILESC=CCN(c1cc(Cl)cc(C(=O)OC)c1C)C1CCNCC1
InChIInChI=1S/C17H23ClN2O2/c1-4-9-20(14-5-7-19-8-6-14)16-11-13(18)10-15(12(16)2)17(21)22-3/h4,10-11,14,19H,1,5-9H2,2-3H3
InChIKeyPORVOBYMUUOKAO-UHFFFAOYSA-N
XLogP3.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate?
The IUPAC name of methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate (CID 89095817) is methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate is C=CCN(c1cc(Cl)cc(C(=O)OC)c1C)C1CCNCC1.
What is the InChIKey of methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate?
The InChIKey is PORVOBYMUUOKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-4-9-20(14-5-7-19-8-6-14)16-11-13(18)10-15(12(16)2)17(21)22-3/h4,10-11,14,19H,1,5-9H2,2-3H3.
What are the key properties of methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate?
methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate has a molecular weight of 322.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate is sourced from PubChem (CID 89095817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).