5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine

C32H38N4 — CID 164923625

About 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine

5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 164923625) has the molecular formula C32H38N4 and a molecular weight of 478.68 g/mol. Its IUPAC name is 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

• Compound Name: 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine
• PubChem CID: 164923625
• Molecular Formula: C32H38N4
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.31
• IUPAC Name: 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine
• SMILES: [H]/N=C/c1c(N)ccc2c1CCC(c1ccccc1)C2c1ccc(N2CCC3(CCNCC3)CC2)cc1
• InChI: InChI=1S/C32H38N4/c33-22-29-27-11-10-26(23-4-2-1-3-5-23)31(28(27)12-13-30(29)34)24-6-8-25(9-7-24)36-20-16-32(17-21-36)14-18-35-19-15-32/h1-9,12-13,22,26,31,33,35H,10-11,14-21,34H2/b33-22+
• InChIKey: GCOUQKMQBJVSKU-STKMKYKTSA-N
• XLogP: 6.10
• TPSA: 65.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine?

The IUPAC name of 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine (CID 164923625) is 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine.

What is the SMILES notation for 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine?

The canonical SMILES for 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine is [H]/N=C/c1c(N)ccc2c1CCC(c1ccccc1)C2c1ccc(N2CCC3(CCNCC3)CC2)cc1.

What is the InChIKey of 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine?

The InChIKey is GCOUQKMQBJVSKU-STKMKYKTSA-N. The full InChI is InChI=1S/C32H38N4/c33-22-29-27-11-10-26(23-4-2-1-3-5-23)31(28(27)12-13-30(29)34)24-6-8-25(9-7-24)36-20-16-32(17-21-36)14-18-35-19-15-32/h1-9,12-13,22,26,31,33,35H,10-11,14-21,34H2/b33-22+.

What are the key properties of 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine?

5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 478.68 g/mol, XLogP of 6.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1-methanimidoyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 164923625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).