(2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride

C20H33Cl2N3O2 — CID 120797845

About (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120797845) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
• PubChem CID: 120797845
• Molecular Formula: C20H33Cl2N3O2
• Molecular Weight: 418.41 g/mol
• Exact Mass: 417.19
• IUPAC Name: (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
• SMILES: CC1CCN(Cc2ccccc2CNC(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
• InChI: InChI=1S/C20H31N3O2.2ClH/c1-15-8-10-23(11-9-15)14-17-5-3-2-4-16(17)13-22-20(24)19-7-6-18(12-21)25-19;;/h2-5,15,18-19H,6-14,21H2,1H3,(H,22,24);2*1H/t18-,19+;;/m1../s1
• InChIKey: KDVMLHIUUZLRSX-QNCHGCKQSA-N
• XLogP: 2.88
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?

The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride (CID 120797845) is (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride is CC1CCN(Cc2ccccc2CNC(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl.

What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?

The InChIKey is KDVMLHIUUZLRSX-QNCHGCKQSA-N. The full InChI is InChI=1S/C20H31N3O2.2ClH/c1-15-8-10-23(11-9-15)14-17-5-3-2-4-16(17)13-22-20(24)19-7-6-18(12-21)25-19;;/h2-5,15,18-19H,6-14,21H2,1H3,(H,22,24);2*1H/t18-,19+;;/m1../s1.

What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?

(2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120797845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).