6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid

C25H34N2O3 — CID 57301973

IUPAC6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid
SMILESCOc1ccccc1CN[C@H]1CCCN(CCCCCC(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C25H34N2O3/c1-30-23-15-8-7-13-21(23)19-26-22-14-10-18-27(17-9-3-6-16-24(28)29)25(22)20-11-4-2-5-12-20/h2,4-5,7-8,11-13,15,22,25-26H,3,6,9-10,14,16-19H2,1H3,(H,28,29)/t22-,25-/m0/s1
InChIKeyAESAYLQDZGDCBB-DHLKQENFSA-N
MW410.56 g/mol
LogP4.64
Rot. Bonds11

About 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid

6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid (PubChem CID 57301973) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid
PubChem CID57301973
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid
SMILESCOc1ccccc1CN[C@H]1CCCN(CCCCCC(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C25H34N2O3/c1-30-23-15-8-7-13-21(23)19-26-22-14-10-18-27(17-9-3-6-16-24(28)29)25(22)20-11-4-2-5-12-20/h2,4-5,7-8,11-13,15,22,25-26H,3,6,9-10,14,16-19H2,1H3,(H,28,29)/t22-,25-/m0/s1
InChIKeyAESAYLQDZGDCBB-DHLKQENFSA-N
XLogP4.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 67851590
1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol
CID 57096448
(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide
CID 25149358
4-[[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021378
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid (CID 57301973) is 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid is COc1ccccc1CN[C@H]1CCCN(CCCCCC(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid?
The InChIKey is AESAYLQDZGDCBB-DHLKQENFSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-30-23-15-8-7-13-21(23)19-26-22-14-10-18-27(17-9-3-6-16-24(28)29)25(22)20-11-4-2-5-12-20/h2,4-5,7-8,11-13,15,22,25-26H,3,6,9-10,14,16-19H2,1H3,(H,28,29)/t22-,25-/m0/s1.
What are the key properties of 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid?
6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid has a molecular weight of 410.56 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid is sourced from PubChem (CID 57301973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).