tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane

C30H45N3O7 — CID 177176296

About tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane

tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane (PubChem CID 177176296) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane
• PubChem CID: 177176296
• Molecular Formula: C30H45N3O7
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.33
• IUPAC Name: tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane
• SMILES: CC.COC(=O)c1cc(C)c(N(C)N)c(Oc2ccc(OCCOC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
• InChI: InChI=1S/C28H39N3O7.C2H6/c1-19-17-20(26(32)34-6)18-24(25(19)30(5)29)37-23-9-7-21(8-10-23)35-15-16-36-22-11-13-31(14-12-22)27(33)38-28(2,3)4;1-2/h7-10,17-18,22H,11-16,29H2,1-6H3;1-2H3
• InChIKey: HBDDBHLZOMVBPL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 112.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane (CID 177176296) is tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane is CC.COC(=O)c1cc(C)c(N(C)N)c(Oc2ccc(OCCOC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.

What is the InChIKey of tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane?

The InChIKey is HBDDBHLZOMVBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7.C2H6/c1-19-17-20(26(32)34-6)18-24(25(19)30(5)29)37-23-9-7-21(8-10-23)35-15-16-36-22-11-13-31(14-12-22)27(33)38-28(2,3)4;1-2/h7-10,17-18,22H,11-16,29H2,1-6H3;1-2H3.

What are the key properties of tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane?

tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane has a molecular weight of 559.70 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[2-[amino(methyl)amino]-5-methoxycarbonyl-3-methylphenoxy]phenoxy]ethoxy]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 177176296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).