2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid

C25H34N2O4 — CID 16657402

IUPAC2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESCc1ccc(C)c(CN2CCC(NC[C@H](O)COc3ccccc3CC(=O)O)CC2)c1
InChIInChI=1S/C25H34N2O4/c1-18-7-8-19(2)21(13-18)16-27-11-9-22(10-12-27)26-15-23(28)17-31-24-6-4-3-5-20(24)14-25(29)30/h3-8,13,22-23,26,28H,9-12,14-17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyFBIQGMSQYKEANO-QHCPKHFHSA-N
MW426.56 g/mol
LogP2.92
Rot. Bonds10

About 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid

2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (PubChem CID 16657402) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
PubChem CID16657402
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESCc1ccc(C)c(CN2CCC(NC[C@H](O)COc3ccccc3CC(=O)O)CC2)c1
InChIInChI=1S/C25H34N2O4/c1-18-7-8-19(2)21(13-18)16-27-11-9-22(10-12-27)26-15-23(28)17-31-24-6-4-3-5-20(24)14-25(29)30/h3-8,13,22-23,26,28H,9-12,14-17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyFBIQGMSQYKEANO-QHCPKHFHSA-N
XLogP2.92
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87485938
1-[(1-benzylpiperidin-4-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 3633998
N-[2-[3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-methylphenyl]acetamide
CID 10159723
1-(cyclobutylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 62415346
1-(2-methylphenoxy)-3-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 60900276
1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593407
ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate
CID 7875002
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4969396
1-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 23609271
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87486047
N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 10159975
(2R)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767536

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (CID 16657402) is 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is Cc1ccc(C)c(CN2CCC(NC[C@H](O)COc3ccccc3CC(=O)O)CC2)c1.
What is the InChIKey of 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The InChIKey is FBIQGMSQYKEANO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-18-7-8-19(2)21(13-18)16-27-11-9-22(10-12-27)26-15-23(28)17-31-24-6-4-3-5-20(24)14-25(29)30/h3-8,13,22-23,26,28H,9-12,14-17H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid has a molecular weight of 426.56 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is sourced from PubChem (CID 16657402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).