8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C23H28Cl2N4O — CID 25190599

IUPAC8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIInChI=1S/C23H28Cl2N4O/c1-26-12-15-28-17-29(18-6-3-2-4-7-18)23(22(28)30)10-13-27(14-11-23)16-19-20(24)8-5-9-21(19)25/h2-9,26H,10-17H2,1H3
InChIKeyFACAOOJHBRIGQV-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.85
Rot. Bonds6

About 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190599) has the molecular formula C23H28Cl2N4O and a molecular weight of 447.41 g/mol. Its IUPAC name is 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190599
Molecular FormulaC23H28Cl2N4O
Molecular Weight447.41 g/mol
Exact Mass446.16
IUPAC Name8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIInChI=1S/C23H28Cl2N4O/c1-26-12-15-28-17-29(18-6-3-2-4-7-18)23(22(28)30)10-13-27(14-11-23)16-19-20(24)8-5-9-21(19)25/h2-9,26H,10-17H2,1H3
InChIKeyFACAOOJHBRIGQV-UHFFFAOYSA-N
XLogP3.85
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190599) is 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O.
What is the InChIKey of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FACAOOJHBRIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O/c1-26-12-15-28-17-29(18-6-3-2-4-7-18)23(22(28)30)10-13-27(14-11-23)16-19-20(24)8-5-9-21(19)25/h2-9,26H,10-17H2,1H3.
What are the key properties of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 447.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).