6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine

C26H38N4 — CID 23363296

IUPAC6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine
SMILESCCCCCNN1CCC12NCCN(Cc1ccccc1)C2c1ccc(C)c(C)c1
InChIInChI=1S/C26H38N4/c1-4-5-9-15-28-30-17-14-26(30)25(24-13-12-21(2)22(3)19-24)29(18-16-27-26)20-23-10-7-6-8-11-23/h6-8,10-13,19,25,27-28H,4-5,9,14-18,20H2,1-3H3
InChIKeyUBEDDFVMAKOFCI-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.55
Rot. Bonds8

About 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine

6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine (PubChem CID 23363296) has the molecular formula C26H38N4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine.

Molecular Properties

Compound Name6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine
PubChem CID23363296
Molecular FormulaC26H38N4
Molecular Weight406.62 g/mol
Exact Mass406.31
IUPAC Name6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine
SMILESCCCCCNN1CCC12NCCN(Cc1ccccc1)C2c1ccc(C)c(C)c1
InChIInChI=1S/C26H38N4/c1-4-5-9-15-28-30-17-14-26(30)25(24-13-12-21(2)22(3)19-24)29(18-16-27-26)20-23-10-7-6-8-11-23/h6-8,10-13,19,25,27-28H,4-5,9,14-18,20H2,1-3H3
InChIKeyUBEDDFVMAKOFCI-UHFFFAOYSA-N
XLogP4.55
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
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 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine?
The IUPAC name of 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine (CID 23363296) is 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine.
What is the SMILES notation for 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine?
The canonical SMILES for 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine is CCCCCNN1CCC12NCCN(Cc1ccccc1)C2c1ccc(C)c(C)c1.
What is the InChIKey of 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine?
The InChIKey is UBEDDFVMAKOFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4/c1-4-5-9-15-28-30-17-14-26(30)25(24-13-12-21(2)22(3)19-24)29(18-16-27-26)20-23-10-7-6-8-11-23/h6-8,10-13,19,25,27-28H,4-5,9,14-18,20H2,1-3H3.
What are the key properties of 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine?
6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine has a molecular weight of 406.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-(3,4-dimethylphenyl)-N-pentyl-1,6,9-triazaspiro[3.5]nonan-1-amine is sourced from PubChem (CID 23363296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).