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

C32H38Cl2N4O — CID 25190593

IUPAC8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C32H38Cl2N4O/c1-2-3-19-35-20-23-37-24-38(25-11-5-4-6-12-25)32(31(37)39)17-21-36(22-18-32)30(26-13-7-9-15-28(26)33)27-14-8-10-16-29(27)34/h4-16,30,35H,2-3,17-24H2,1H3
InChIKeyQWBJTXQXVHSIER-UHFFFAOYSA-N
MW565.59 g/mol
LogP6.61
Rot. Bonds10

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

8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190593) has the molecular formula C32H38Cl2N4O and a molecular weight of 565.59 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190593
Molecular FormulaC32H38Cl2N4O
Molecular Weight565.59 g/mol
Exact Mass564.24
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C32H38Cl2N4O/c1-2-3-19-35-20-23-37-24-38(25-11-5-4-6-12-25)32(31(37)39)17-21-36(22-18-32)30(26-13-7-9-15-28(26)33)27-14-8-10-16-29(27)34/h4-16,30,35H,2-3,17-24H2,1H3
InChIKeyQWBJTXQXVHSIER-UHFFFAOYSA-N
XLogP6.61
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190593) is 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QWBJTXQXVHSIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O/c1-2-3-19-35-20-23-37-24-38(25-11-5-4-6-12-25)32(31(37)39)17-21-36(22-18-32)30(26-13-7-9-15-28(26)33)27-14-8-10-16-29(27)34/h4-16,30,35H,2-3,17-24H2,1H3.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 565.59 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-[2-(butylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).