N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide

C30H53N5O5 — CID 176954439

About N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide

N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide (PubChem CID 176954439) has the molecular formula C30H53N5O5 and a molecular weight of 563.78 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide
• PubChem CID: 176954439
• Molecular Formula: C30H53N5O5
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.40
• IUPAC Name: N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide
• SMILES: [H]/N=C(/C1CC2(CCCN(C(=O)CCOCCOCCOCCOCC#C)C2)C1)N(/C(C)=N/[H])C(C)CNC(C)CC
• InChI: InChI=1S/C30H53N5O5/c1-6-12-37-14-16-39-18-19-40-17-15-38-13-9-28(36)34-11-8-10-30(23-34)20-27(21-30)29(32)35(26(5)31)25(4)22-33-24(3)7-2/h1,24-25,27,31-33H,7-23H2,2-5H3/b31-26+,32-29-
• InChIKey: XDXKMIXFUDGKNG-ZNOHXIPUSA-N
• XLogP: 3.15
• TPSA: 120.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide?

The IUPAC name of N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide (CID 176954439) is N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide.

What is the SMILES notation for N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide?

The canonical SMILES for N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide is [H]/N=C(/C1CC2(CCCN(C(=O)CCOCCOCCOCCOCC#C)C2)C1)N(/C(C)=N/[H])C(C)CNC(C)CC.

What is the InChIKey of N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide?

The InChIKey is XDXKMIXFUDGKNG-ZNOHXIPUSA-N. The full InChI is InChI=1S/C30H53N5O5/c1-6-12-37-14-16-39-18-19-40-17-15-38-13-9-28(36)34-11-8-10-30(23-34)20-27(21-30)29(32)35(26(5)31)25(4)22-33-24(3)7-2/h1,24-25,27,31-33H,7-23H2,2-5H3/b31-26+,32-29-.

What are the key properties of N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide?

N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide has a molecular weight of 563.78 g/mol, XLogP of 3.15, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)propan-2-yl]-N-ethanimidoyl-6-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]-6-azaspiro[3.5]nonane-2-carboximidamide is sourced from PubChem (CID 176954439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).