(3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid

C25H36N2O9 — CID 162312541

IUPAC(3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid
SMILESC[C@@H]1C[C@@H](C)CN(CCCOc2ccc(C3=NCCCC3)cc2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.2C2H2O4/c1-17-14-18(2)16-23(15-17)12-5-13-24-20-9-7-19(8-10-20)21-6-3-4-11-22-21;2*3-1(4)2(5)6/h7-10,17-18H,3-6,11-16H2,1-2H3;2*(H,3,4)(H,5,6)/t17-,18-;;/m1../s1
InChIKeyUNFJOIWMUHIZBS-RKDOVGOJSA-N
MW508.57 g/mol
LogP2.72
Rot. Bonds6

About (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid

(3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid (PubChem CID 162312541) has the molecular formula C25H36N2O9 and a molecular weight of 508.57 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid
PubChem CID162312541
Molecular FormulaC25H36N2O9
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name(3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid
SMILESC[C@@H]1C[C@@H](C)CN(CCCOc2ccc(C3=NCCCC3)cc2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.2C2H2O4/c1-17-14-18(2)16-23(15-17)12-5-13-24-20-9-7-19(8-10-20)21-6-3-4-11-22-21;2*3-1(4)2(5)6/h7-10,17-18H,3-6,11-16H2,1-2H3;2*(H,3,4)(H,5,6)/t17-,18-;;/m1../s1
InChIKeyUNFJOIWMUHIZBS-RKDOVGOJSA-N
XLogP2.72
TPSA174.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine
CID 69108440
oxalic acid;6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3,4,5-tetrahydropyridine
CID 23150757
6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3,4,5-tetrahydropyridine
CID 11978855
3,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]piperidine
CID 23150265
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
(3S,5S)-1-[3-(4-ethoxyphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184451
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
3,5-dimethyl-1-[3-(4-prop-1-en-2-ylphenoxy)propyl]piperidine
CID 23150286
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid?
The IUPAC name of (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid (CID 162312541) is (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid?
The canonical SMILES for (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid is C[C@@H]1C[C@@H](C)CN(CCCOc2ccc(C3=NCCCC3)cc2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid?
The InChIKey is UNFJOIWMUHIZBS-RKDOVGOJSA-N. The full InChI is InChI=1S/C21H32N2O.2C2H2O4/c1-17-14-18(2)16-23(15-17)12-5-13-24-20-9-7-19(8-10-20)21-6-3-4-11-22-21;2*3-1(4)2(5)6/h7-10,17-18H,3-6,11-16H2,1-2H3;2*(H,3,4)(H,5,6)/t17-,18-;;/m1../s1.
What are the key properties of (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid?
(3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid has a molecular weight of 508.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid is sourced from PubChem (CID 162312541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).