3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H44N4O — CID 25190622

IUPAC3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C31H44N4O/c1-4-5-19-32-20-23-34-24-35(25-11-7-6-8-12-25)31(29(34)36)17-21-33(22-18-31)28-15-16-30(2,3)27-14-10-9-13-26(27)28/h6-14,28,32H,4-5,15-24H2,1-3H3
InChIKeyZBXWZLGBCKBMLA-UHFFFAOYSA-N
MW488.72 g/mol
LogP5.33
Rot. Bonds8

About 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190622) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190622
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C31H44N4O/c1-4-5-19-32-20-23-34-24-35(25-11-7-6-8-12-25)31(29(34)36)17-21-33(22-18-31)28-15-16-30(2,3)27-14-10-9-13-26(27)28/h6-14,28,32H,4-5,15-24H2,1-3H3
InChIKeyZBXWZLGBCKBMLA-UHFFFAOYSA-N
XLogP5.33
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 55.33
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 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190622) is 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O.
What is the InChIKey of 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZBXWZLGBCKBMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O/c1-4-5-19-32-20-23-34-24-35(25-11-7-6-8-12-25)31(29(34)36)17-21-33(22-18-31)28-15-16-30(2,3)27-14-10-9-13-26(27)28/h6-14,28,32H,4-5,15-24H2,1-3H3.
What are the key properties of 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 488.72 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).