(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride

C25H29ClN2O2 — CID 70200380

IUPAC(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCOc1ccc(Oc2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl
InChIInChI=1S/C25H28N2O2.ClH/c1-28-24-15-14-22(29-21-11-6-3-7-12-21)17-20(24)18-27-23-13-8-16-26-25(23)19-9-4-2-5-10-19;/h2-7,9-12,14-15,17,23,25-27H,8,13,16,18H2,1H3;1H/t23-,25-;/m0./s1
InChIKeyKKSYEEDNLXWYFX-CWAVIJBDSA-N
MW424.97 g/mol
LogP5.49
Rot. Bonds7

About (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride

(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride (PubChem CID 70200380) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
PubChem CID70200380
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCOc1ccc(Oc2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl
InChIInChI=1S/C25H28N2O2.ClH/c1-28-24-15-14-22(29-21-11-6-3-7-12-21)17-20(24)18-27-23-13-8-16-26-25(23)19-9-4-2-5-10-19;/h2-7,9-12,14-15,17,23,25-27H,8,13,16,18H2,1H3;1H/t23-,25-;/m0./s1
InChIKeyKKSYEEDNLXWYFX-CWAVIJBDSA-N
XLogP5.49
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(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
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid
CID 67618187
(2S,3S)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
N-[(2-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 19696661
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791
(2S,3S)-N-[(2-methoxy-5-methylsulfinylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 70197176
N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 18677585

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The IUPAC name of (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride (CID 70200380) is (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The canonical SMILES for (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride is COc1ccc(Oc2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.
What is the InChIKey of (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The InChIKey is KKSYEEDNLXWYFX-CWAVIJBDSA-N. The full InChI is InChI=1S/C25H28N2O2.ClH/c1-28-24-15-14-22(29-21-11-6-3-7-12-21)17-20(24)18-27-23-13-8-16-26-25(23)19-9-4-2-5-10-19;/h2-7,9-12,14-15,17,23,25-27H,8,13,16,18H2,1H3;1H/t23-,25-;/m0./s1.
What are the key properties of (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride has a molecular weight of 424.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 70200380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).