2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid

C21H26N2O4 — CID 67618187

IUPAC2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(OCC(=O)O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-26-19-10-9-17(27-14-20(24)25)12-16(19)13-23-18-8-5-11-22-21(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18,21-23H,5,8,11,13-14H2,1H3,(H,24,25)/t18-,21-/m0/s1
InChIKeyRXPDDALAPAZKCQ-RXVVDRJESA-N
MW370.45 g/mol
LogP2.74
Rot. Bonds8

About 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid

2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid (PubChem CID 67618187) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid
PubChem CID67618187
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(OCC(=O)O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-26-19-10-9-17(27-14-20(24)25)12-16(19)13-23-18-8-5-11-22-21(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18,21-23H,5,8,11,13-14H2,1H3,(H,24,25)/t18-,21-/m0/s1
InChIKeyRXPDDALAPAZKCQ-RXVVDRJESA-N
XLogP2.74
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate
CID 57320821
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2S,3S)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
(2S,3S)-N-[(2-methoxy-5-methylsulfinylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 70197176
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
N-[[2-methoxy-5-(6-methyl-2-pyridinyl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22620040

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid (CID 67618187) is 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid is COc1ccc(OCC(=O)O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid?
The InChIKey is RXPDDALAPAZKCQ-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-19-10-9-17(27-14-20(24)25)12-16(19)13-23-18-8-5-11-22-21(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18,21-23H,5,8,11,13-14H2,1H3,(H,24,25)/t18-,21-/m0/s1.
What are the key properties of 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid?
2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid has a molecular weight of 370.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 67618187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).