(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

C22H30Cl2N6O — CID 45259228

IUPAC(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C22H28N6O.2ClH/c1-3-21-25-26-27-28(21)18-11-12-20(29-2)17(14-18)15-24-19-10-7-13-23-22(19)16-8-5-4-6-9-16;;/h4-6,8-9,11-12,14,19,22-24H,3,7,10,13,15H2,1-2H3;2*1H/t19-,22-;;/m0../s1
InChIKeyUJTIPVXREXIGKW-VVJLZRNGSA-N
MW465.43 g/mol
LogP3.66
Rot. Bonds7

About (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 45259228) has the molecular formula C22H30Cl2N6O and a molecular weight of 465.43 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID45259228
Molecular FormulaC22H30Cl2N6O
Molecular Weight465.43 g/mol
Exact Mass464.19
IUPAC Name(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C22H28N6O.2ClH/c1-3-21-25-26-27-28(21)18-11-12-20(29-2)17(14-18)15-24-19-10-7-13-23-22(19)16-8-5-4-6-9-16;;/h4-6,8-9,11-12,14,19,22-24H,3,7,10,13,15H2,1-2H3;2*1H/t19-,22-;;/m0../s1
InChIKeyUJTIPVXREXIGKW-VVJLZRNGSA-N
XLogP3.66
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride with MolForge

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
(2-Methoxy-5-tetrazol-1-ylbenzyl)(2-phenylpiperidin-3-yl)amine
CID 127943
(18F)Spa-RQ
CID 6914513
(2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 127944
(3R,4S)-N-ethyl-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 9828715
(2S,3S)-N-[[2-methoxy-5-(tetrazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10546738
(2S,3S)-N-[[2-methoxy-5-(1,2,4-triazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10784942
N-{2-[(3R,4S)-4-({2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenylpiperidin-1-yl]-2-oxoethyl}acetamide
CID 11852872
1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride
CID 57393954
N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
CID 57395694
1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400916

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 45259228) is (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is CCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is UJTIPVXREXIGKW-VVJLZRNGSA-N. The full InChI is InChI=1S/C22H28N6O.2ClH/c1-3-21-25-26-27-28(21)18-11-12-20(29-2)17(14-18)15-24-19-10-7-13-23-22(19)16-8-5-4-6-9-16;;/h4-6,8-9,11-12,14,19,22-24H,3,7,10,13,15H2,1-2H3;2*1H/t19-,22-;;/m0../s1.
What are the key properties of (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 465.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 45259228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).