1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide

C23H37N7O5 — CID 164909178

About 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide

1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide (PubChem CID 164909178) has the molecular formula C23H37N7O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide.

Molecular Properties

• Compound Name: 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
• PubChem CID: 164909178
• Molecular Formula: C23H37N7O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.29
• IUPAC Name: 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
• SMILES: CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCCCC(N)C(=O)Nc1ccc(N)c(N)n1
• InChI: InChI=1S/C12H17NO4.C11H20N6O/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9/h4-9H,13H2,1-3H3;4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18)
• InChIKey: KVDAIXRTOINPTE-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 216.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?

The IUPAC name of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide (CID 164909178) is 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide.

What is the SMILES notation for 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?

The canonical SMILES for 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide is CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCCCC(N)C(=O)Nc1ccc(N)c(N)n1.

What is the InChIKey of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?

The InChIKey is KVDAIXRTOINPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C11H20N6O/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9/h4-9H,13H2,1-3H3;4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18).

What are the key properties of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?

1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide has a molecular weight of 491.59 g/mol, XLogP of 2.20, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide is sourced from PubChem (CID 164909178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).