(3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride

C29H45ClN2O4 — CID 160731871

IUPAC(3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride
SMILESCOc1cc([C@@H]2CCCN(C)C2)c(OC)cc1C.COc1cc([C@@H]2CCCNC2)c(OC)cc1C.Cl
InChIInChI=1S/C15H23NO2.C14H21NO2.ClH/c1-11-8-15(18-4)13(9-14(11)17-3)12-6-5-7-16(2)10-12;1-10-7-14(17-3)12(8-13(10)16-2)11-5-4-6-15-9-11;/h8-9,12H,5-7,10H2,1-4H3;7-8,11,15H,4-6,9H2,1-3H3;1H/t12-;11-;/m11./s1
InChIKeyPNRVXAMTQNXVFI-BFRNMVGLSA-N
MW521.14 g/mol
LogP5.72
Rot. Bonds6

About (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride

(3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride (PubChem CID 160731871) has the molecular formula C29H45ClN2O4 and a molecular weight of 521.14 g/mol. Its IUPAC name is (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride
PubChem CID160731871
Molecular FormulaC29H45ClN2O4
Molecular Weight521.14 g/mol
Exact Mass520.31
IUPAC Name(3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride
SMILESCOc1cc([C@@H]2CCCN(C)C2)c(OC)cc1C.COc1cc([C@@H]2CCCNC2)c(OC)cc1C.Cl
InChIInChI=1S/C15H23NO2.C14H21NO2.ClH/c1-11-8-15(18-4)13(9-14(11)17-3)12-6-5-7-16(2)10-12;1-10-7-14(17-3)12(8-13(10)16-2)11-5-4-6-15-9-11;/h8-9,12H,5-7,10H2,1-4H3;7-8,11,15H,4-6,9H2,1-3H3;1H/t12-;11-;/m11./s1
InChIKeyPNRVXAMTQNXVFI-BFRNMVGLSA-N
XLogP5.72
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.14
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine
CID 96674039
1-(2,5-dimethoxy-4-piperidin-3-ylphenyl)piperidine
CID 117489901
(3R)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713053
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713052
1-methyl-3-(3-piperidin-3-ylphenyl)piperidine
CID 116988809
3-[2,5-dimethoxy-4-(methoxymethyl)phenyl]piperidine
CID 117417688
3-(2-chloro-4,5-dimethoxyphenyl)piperidine
CID 117392623
(2S,5S)-5-(2,5-dimethoxy-4-methylphenyl)-2-methylpiperidine;(2R,5S)-5-(2,5-dimethoxy-4-methylphenyl)-2-methylpiperidine;5-(2,5-dimethoxy-4-methylphenyl)-2-methylpiperidine;dihydrochloride
CID 161209147
3-(5-fluoro-2-methoxy-4-methylphenyl)pyrrolidine
CID 84676979
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]piperidine
CID 117430926
(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 162471999
4-methoxy-3-piperidin-3-ylphenol
CID 117296244

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride?
The IUPAC name of (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride (CID 160731871) is (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride.
What is the SMILES notation for (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride?
The canonical SMILES for (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride is COc1cc([C@@H]2CCCN(C)C2)c(OC)cc1C.COc1cc([C@@H]2CCCNC2)c(OC)cc1C.Cl.
What is the InChIKey of (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride?
The InChIKey is PNRVXAMTQNXVFI-BFRNMVGLSA-N. The full InChI is InChI=1S/C15H23NO2.C14H21NO2.ClH/c1-11-8-15(18-4)13(9-14(11)17-3)12-6-5-7-16(2)10-12;1-10-7-14(17-3)12(8-13(10)16-2)11-5-4-6-15-9-11;/h8-9,12H,5-7,10H2,1-4H3;7-8,11,15H,4-6,9H2,1-3H3;1H/t12-;11-;/m11./s1.
What are the key properties of (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride?
(3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride has a molecular weight of 521.14 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidine;(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine;hydrochloride is sourced from PubChem (CID 160731871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).