N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

C21H28Cl2N6O — CID 22106584

IUPACN-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N6O.2ClH/c1-15-24-25-26-27(15)18-10-11-20(28-2)17(13-18)14-23-19-9-6-12-22-21(19)16-7-4-3-5-8-16;;/h3-5,7-8,10-11,13,19,21-23H,6,9,12,14H2,1-2H3;2*1H
InChIKeyGTHSKHKTJREEGB-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.41
Rot. Bonds6

About N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 22106584) has the molecular formula C21H28Cl2N6O and a molecular weight of 451.40 g/mol. Its IUPAC name is N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID22106584
Molecular FormulaC21H28Cl2N6O
Molecular Weight451.40 g/mol
Exact Mass450.17
IUPAC NameN-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N6O.2ClH/c1-15-24-25-26-27(15)18-10-11-20(28-2)17(13-18)14-23-19-9-6-12-22-21(19)16-7-4-3-5-8-16;;/h3-5,7-8,10-11,13,19,21-23H,6,9,12,14H2,1-2H3;2*1H
InChIKeyGTHSKHKTJREEGB-UHFFFAOYSA-N
XLogP3.41
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-amine
CID 22106569
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 3025910
(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22880695
N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 23203376
(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 67615665
2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22106519
N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22106506
(2R,3R)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22880685
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 22106536
(2R,3R)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 22880725
(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 67617499
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine
CID 21461222

Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 22106584) is N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1.Cl.Cl.
What is the InChIKey of N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is GTHSKHKTJREEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.2ClH/c1-15-24-25-26-27(15)18-10-11-20(28-2)17(13-18)14-23-19-9-6-12-22-21(19)16-7-4-3-5-8-16;;/h3-5,7-8,10-11,13,19,21-23H,6,9,12,14H2,1-2H3;2*1H.
What are the key properties of N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 451.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 22106584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).