N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide

C17H34N6O5 — CID 3059852

About N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide

N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide (PubChem CID 3059852) has the molecular formula C17H34N6O5 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
• PubChem CID: 3059852
• Molecular Formula: C17H34N6O5
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.26
• IUPAC Name: N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
• SMILES: CNCC1CCC(N)C(OC2C(N)CC(O)C(N(C)C(=O)C/N=C/N)C2O)O1
• InChI: InChI=1S/C17H34N6O5/c1-21-6-9-3-4-10(19)17(27-9)28-16-11(20)5-12(24)14(15(16)26)23(2)13(25)7-22-8-18/h8-12,14-17,21,24,26H,3-7,19-20H2,1-2H3,(H2,18,22)
• InChIKey: POVPICANTPAKDE-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 181.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide?

The IUPAC name of N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide (CID 3059852) is N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide.

What is the SMILES notation for N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide?

The canonical SMILES for N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide is CNCC1CCC(N)C(OC2C(N)CC(O)C(N(C)C(=O)C/N=C/N)C2O)O1.

What is the InChIKey of N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide?

The InChIKey is POVPICANTPAKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O5/c1-21-6-9-3-4-10(19)17(27-9)28-16-11(20)5-12(24)14(15(16)26)23(2)13(25)7-22-8-18/h8-12,14-17,21,24,26H,3-7,19-20H2,1-2H3,(H2,18,22).

What are the key properties of N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide?

N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide has a molecular weight of 402.50 g/mol, XLogP of -3.31, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide is sourced from PubChem (CID 3059852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).