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

C21H28Cl2N6O — CID 67618812

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

(2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 67618812) has the molecular formula C21H28Cl2N6O and a molecular weight of 451.40 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
• PubChem CID: 67618812
• Molecular Formula: C21H28Cl2N6O
• Molecular Weight: 451.40 g/mol
• Exact Mass: 450.17
• IUPAC Name: (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
• SMILES: COc1ccc(-c2nnn(C)n2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
• InChI: InChI=1S/C21H26N6O.2ClH/c1-27-25-21(24-26-27)16-10-11-19(28-2)17(13-16)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1
• InChIKey: YBZYMSDBUHPAFX-OINVMNEBSA-N
• XLogP: 3.31
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?

The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 67618812) is (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?

The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is COc1ccc(-c2nnn(C)n2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl.

What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?

The InChIKey is YBZYMSDBUHPAFX-OINVMNEBSA-N. The full InChI is InChI=1S/C21H26N6O.2ClH/c1-27-25-21(24-26-27)16-10-11-19(28-2)17(13-16)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1.

What are the key properties of (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?

(2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 451.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 67618812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).