methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate

C22H28N2O2 — CID 67844812

IUPACmethyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NCc2ccc(C3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-26-22(25)11-6-17-4-9-21(10-5-17)24-16-18-2-7-19(8-3-18)20-12-14-23-15-13-20/h2-5,7-10,20,23-24H,6,11-16H2,1H3
InChIKeyMMOFQDHLMBYPHC-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.87
Rot. Bonds7

About methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate

methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate (PubChem CID 67844812) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate
PubChem CID67844812
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Namemethyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NCc2ccc(C3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-26-22(25)11-6-17-4-9-21(10-5-17)24-16-18-2-7-19(8-3-18)20-12-14-23-15-13-20/h2-5,7-10,20,23-24H,6,11-16H2,1H3
InChIKeyMMOFQDHLMBYPHC-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate
CID 67844835
methyl 3-(3-piperidin-4-ylphenyl)propanoate
CID 116988945
methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
CID 67844603
methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
CID 67844601
3-[4-[(4-piperidin-4-ylphenyl)carbamoyl]phenyl]propanoic acid;hydrochloride
CID 67844932
methyl 3-[4-(3-piperidin-4-ylbutanoylamino)phenyl]propanoate;hydrochloride
CID 119775698
methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride
CID 67844901
methyl 2-(4-pyrrolidin-3-ylphenyl)acetate
CID 117275092
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate
CID 117095090
N-[(4-cyclopropylphenyl)methyl]-4-methoxyaniline
CID 79979621
methyl 3-(4-pyrrolidin-3-yloxyphenyl)propanoate
CID 117095058

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate (CID 67844812) is methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate is COC(=O)CCc1ccc(NCc2ccc(C3CCNCC3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate?
The InChIKey is MMOFQDHLMBYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-26-22(25)11-6-17-4-9-21(10-5-17)24-16-18-2-7-19(8-3-18)20-12-14-23-15-13-20/h2-5,7-10,20,23-24H,6,11-16H2,1H3.
What are the key properties of methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate?
methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate has a molecular weight of 352.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate is sourced from PubChem (CID 67844812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).