tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine

C26H41N3O4 — CID 68916795

About tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine

tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine (PubChem CID 68916795) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
• PubChem CID: 68916795
• Molecular Formula: C26H41N3O4
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.31
• IUPAC Name: tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
• SMILES: CNC.Cc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1OCC1CC1
• InChI: InChI=1S/C24H34N2O4.C2H7N/c1-16-5-9-19-20(25-30-22(19)21(16)28-15-18-6-7-18)10-8-17-11-13-26(14-12-17)23(27)29-24(2,3)4;1-3-2/h5,9,17-18H,6-8,10-15H2,1-4H3;3H,1-2H3
• InChIKey: XXWICHSIJHXHAN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

The IUPAC name of tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine (CID 68916795) is tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine.

What is the SMILES notation for tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

The canonical SMILES for tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine is CNC.Cc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1OCC1CC1.

What is the InChIKey of tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

The InChIKey is XXWICHSIJHXHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4.C2H7N/c1-16-5-9-19-20(25-30-22(19)21(16)28-15-18-6-7-18)10-8-17-11-13-26(14-12-17)23(27)29-24(2,3)4;1-3-2/h5,9,17-18H,6-8,10-15H2,1-4H3;3H,1-2H3.

What are the key properties of tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine has a molecular weight of 459.63 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine is sourced from PubChem (CID 68916795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).