3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid

C22H28N2O2 — CID 122044526

IUPAC3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O2/c25-22(26)10-9-19-7-4-8-21(17-19)23-20-12-15-24(16-13-20)14-11-18-5-2-1-3-6-18/h1-8,17,20,23H,9-16H2,(H,25,26)
InChIKeyZNGQYXVYROZNTH-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.82
Rot. Bonds8

About 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid

3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid (PubChem CID 122044526) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid
PubChem CID122044526
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O2/c25-22(26)10-9-19-7-4-8-21(17-19)23-20-12-15-24(16-13-20)14-11-18-5-2-1-3-6-18/h1-8,17,20,23H,9-16H2,(H,25,26)
InChIKeyZNGQYXVYROZNTH-UHFFFAOYSA-N
XLogP3.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid
CID 122044493
N-(3-methylphenyl)-1-(2-phenylethyl)pyrrolidin-3-amine
CID 61211943
3-[3-(thiolan-3-ylamino)phenyl]propanoic acid
CID 122044562
3-[3-(thian-3-ylamino)phenyl]propanoic acid
CID 122044536
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
N-[1-(2-phenylethyl)piperidin-4-yl]-1H-indazol-5-amine
CID 14467953
3-[(1-benzylpiperidin-4-yl)amino]phenol
CID 28722324
1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
CID 13306762
but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
CID 70414111
1-(2-phenylethyl)-N-(1H-pyrazol-4-yl)piperidin-4-amine
CID 60797118
2-[[1-(2-phenylethyl)piperidin-4-yl]amino]propanoic acid
CID 61499758
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid (CID 122044526) is 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC2CCN(CCc3ccccc3)CC2)c1.
What is the InChIKey of 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is ZNGQYXVYROZNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-22(26)10-9-19-7-4-8-21(17-19)23-20-12-15-24(16-13-20)14-11-18-5-2-1-3-6-18/h1-8,17,20,23H,9-16H2,(H,25,26).
What are the key properties of 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid?
3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 352.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).