4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile

C30H36N4O3 — CID 68925370

About 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile

4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile (PubChem CID 68925370) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile
• PubChem CID: 68925370
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile
• SMILES: C/C=C/c1c(N(C)Cc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12
• InChI: InChI=1S/C30H36N4O3/c1-3-4-26-28(33(2)20-24-7-5-23(19-31)6-8-24)12-10-25-27(32-37-30(25)26)11-9-22-13-15-34(16-14-22)21-29-35-17-18-36-29/h3-8,10,12,22,29H,9,11,13-18,20-21H2,1-2H3/b4-3+
• InChIKey: SJOIDEMOESBNBO-ONEGZZNKSA-N
• XLogP: 5.39
• TPSA: 74.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?

The IUPAC name of 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile (CID 68925370) is 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile.

What is the SMILES notation for 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?

The canonical SMILES for 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile is C/C=C/c1c(N(C)Cc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.

What is the InChIKey of 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?

The InChIKey is SJOIDEMOESBNBO-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-3-4-26-28(33(2)20-24-7-5-23(19-31)6-8-24)12-10-25-27(32-37-30(25)26)11-9-22-13-15-34(16-14-22)21-29-35-17-18-36-29/h3-8,10,12,22,29H,9,11,13-18,20-21H2,1-2H3/b4-3+.

What are the key properties of 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?

4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile has a molecular weight of 500.64 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 68925370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).