but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C32H41N3O8 — CID 68922394

About but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 68922394) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
• PubChem CID: 68922394
• Molecular Formula: C32H41N3O8
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.29
• IUPAC Name: but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
• SMILES: CN(C)Cc1c(OCc2ccccc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C28H37N3O4.C4H4O4/c1-30(2)18-24-26(34-20-22-6-4-3-5-7-22)11-9-23-25(29-35-28(23)24)10-8-21-12-14-31(15-13-21)19-27-32-16-17-33-27;5-3(6)1-2-4(7)8/h3-7,9,11,21,27H,8,10,12-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: NXLPOKOXDJNYHK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 134.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The IUPAC name of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 68922394) is but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The canonical SMILES for but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCc2ccccc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The InChIKey is NXLPOKOXDJNYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4.C4H4O4/c1-30(2)18-24-26(34-20-22-6-4-3-5-7-22)11-9-23-25(29-35-28(23)24)10-8-21-12-14-31(15-13-21)19-27-32-16-17-33-27;5-3(6)1-2-4(7)8/h3-7,9,11,21,27H,8,10,12-20H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 595.69 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68922394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).