methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate

C22H28N2O2 — CID 67844835

IUPACmethyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(C)c2ccc(C3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-24(20-8-3-17(4-9-20)5-12-22(25)26-2)21-10-6-18(7-11-21)19-13-15-23-16-14-19/h3-4,6-11,19,23H,5,12-16H2,1-2H3
InChIKeyKNEICBADULJXSF-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.03
Rot. Bonds6

About methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate

methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate (PubChem CID 67844835) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate
PubChem CID67844835
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Namemethyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(C)c2ccc(C3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-24(20-8-3-17(4-9-20)5-12-22(25)26-2)21-10-6-18(7-11-21)19-13-15-23-16-14-19/h3-4,6-11,19,23H,5,12-16H2,1-2H3
InChIKeyKNEICBADULJXSF-UHFFFAOYSA-N
XLogP4.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate (CID 67844835) is methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate is COC(=O)CCc1ccc(N(C)c2ccc(C3CCNCC3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate?
The InChIKey is KNEICBADULJXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-24(20-8-3-17(4-9-20)5-12-22(25)26-2)21-10-6-18(7-11-21)19-13-15-23-16-14-19/h3-4,6-11,19,23H,5,12-16H2,1-2H3.
What are the key properties of methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate?
methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate has a molecular weight of 352.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate is sourced from PubChem (CID 67844835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).