methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate

C20H36N6O4 — CID 143428510

About methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate

methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate (PubChem CID 143428510) has the molecular formula C20H36N6O4 and a molecular weight of 424.55 g/mol. Its IUPAC name is methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate
• PubChem CID: 143428510
• Molecular Formula: C20H36N6O4
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.28
• IUPAC Name: methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate
• SMILES: C=N/C(=C(NC)\C(N)=N/COCCCC)N(C=O)CCN1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C20H36N6O4/c1-5-6-13-30-14-24-18(21)17(22-2)19(23-3)26(15-27)12-11-25-9-7-16(8-10-25)20(28)29-4/h15-16,22H,3,5-14H2,1-2,4H3,(H2,21,24)/b19-17-
• InChIKey: USPSSQASAJZVGK-ZPHPHTNESA-N
• XLogP: 0.55
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate (CID 143428510) is methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate is C=N/C(=C(NC)\C(N)=N/COCCCC)N(C=O)CCN1CCC(C(=O)OC)CC1.

What is the InChIKey of methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate?

The InChIKey is USPSSQASAJZVGK-ZPHPHTNESA-N. The full InChI is InChI=1S/C20H36N6O4/c1-5-6-13-30-14-24-18(21)17(22-2)19(23-3)26(15-27)12-11-25-9-7-16(8-10-25)20(28)29-4/h15-16,22H,3,5-14H2,1-2,4H3,(H2,21,24)/b19-17-.

What are the key properties of methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate?

methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 0.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 143428510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).