3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H30Cl2N4O — CID 25190585

About 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190585) has the molecular formula C28H30Cl2N4O and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 25190585
• Molecular Formula: C28H30Cl2N4O
• Molecular Weight: 509.48 g/mol
• Exact Mass: 508.18
• IUPAC Name: 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
• InChI: InChI=1S/C28H30Cl2N4O/c29-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)30)32-17-14-28(15-18-32)27(35)33(19-16-31)20-34(28)21-8-2-1-3-9-21/h1-13,26H,14-20,31H2
• InChIKey: WEJSFFXHSJTDMD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 52.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190585) is 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O.

What is the InChIKey of 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is WEJSFFXHSJTDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O/c29-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)30)32-17-14-28(15-18-32)27(35)33(19-16-31)20-34(28)21-8-2-1-3-9-21/h1-13,26H,14-20,31H2.

What are the key properties of 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 509.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).