1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one

C29H56N2O — CID 167191191

IUPAC1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one
SMILESCCCCCCC(C)(CCCC)CCCN1CC2(CCN(C(=O)C(CC)CCC)CC2)C1
InChIInChI=1S/C29H56N2O/c1-6-10-12-13-17-28(5,16-11-7-2)18-14-21-30-24-29(25-30)19-22-31(23-20-29)27(32)26(9-4)15-8-3/h26H,6-25H2,1-5H3
InChIKeyYNDACOZMCMCYDN-UHFFFAOYSA-N
MW448.78 g/mol
LogP7.68
Rot. Bonds16

About 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one

1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one (PubChem CID 167191191) has the molecular formula C29H56N2O and a molecular weight of 448.78 g/mol. Its IUPAC name is 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one.

Molecular Properties

Compound Name1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one
PubChem CID167191191
Molecular FormulaC29H56N2O
Molecular Weight448.78 g/mol
Exact Mass448.44
IUPAC Name1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one
SMILESCCCCCCC(C)(CCCC)CCCN1CC2(CCN(C(=O)C(CC)CCC)CC2)C1
InChIInChI=1S/C29H56N2O/c1-6-10-12-13-17-28(5,16-11-7-2)18-14-21-30-24-29(25-30)19-22-31(23-20-29)27(32)26(9-4)15-8-3/h26H,6-25H2,1-5H3
InChIKeyYNDACOZMCMCYDN-UHFFFAOYSA-N
XLogP7.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one?
The IUPAC name of 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one (CID 167191191) is 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one.
What is the SMILES notation for 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one?
The canonical SMILES for 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one is CCCCCCC(C)(CCCC)CCCN1CC2(CCN(C(=O)C(CC)CCC)CC2)C1.
What is the InChIKey of 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one?
The InChIKey is YNDACOZMCMCYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2O/c1-6-10-12-13-17-28(5,16-11-7-2)18-14-21-30-24-29(25-30)19-22-31(23-20-29)27(32)26(9-4)15-8-3/h26H,6-25H2,1-5H3.
What are the key properties of 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one?
1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one has a molecular weight of 448.78 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one is sourced from PubChem (CID 167191191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).