1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one

C22H36N4O3 — CID 157255744

IUPAC1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one
SMILESCNC(C)(C)CCOCCOCCCC(=O)c1ccc(CC(C)(C)N=[N+]=[N-])cc1
InChIInChI=1S/C22H36N4O3/c1-21(2,24-5)12-14-29-16-15-28-13-6-7-20(27)19-10-8-18(9-11-19)17-22(3,4)25-26-23/h8-11,24H,6-7,12-17H2,1-5H3
InChIKeyQVOYRCFHMUXSAI-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.70
Rot. Bonds15

About 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one

1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one (PubChem CID 157255744) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one
PubChem CID157255744
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one
SMILESCNC(C)(C)CCOCCOCCCC(=O)c1ccc(CC(C)(C)N=[N+]=[N-])cc1
InChIInChI=1S/C22H36N4O3/c1-21(2,24-5)12-14-29-16-15-28-13-6-7-20(27)19-10-8-18(9-11-19)17-22(3,4)25-26-23/h8-11,24H,6-7,12-17H2,1-5H3
InChIKeyQVOYRCFHMUXSAI-UHFFFAOYSA-N
XLogP4.70
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one?
The IUPAC name of 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one (CID 157255744) is 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one.
What is the SMILES notation for 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one?
The canonical SMILES for 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one is CNC(C)(C)CCOCCOCCCC(=O)c1ccc(CC(C)(C)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one?
The InChIKey is QVOYRCFHMUXSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-21(2,24-5)12-14-29-16-15-28-13-6-7-20(27)19-10-8-18(9-11-19)17-22(3,4)25-26-23/h8-11,24H,6-7,12-17H2,1-5H3.
What are the key properties of 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one?
1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one has a molecular weight of 404.56 g/mol, XLogP of 4.70, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one is sourced from PubChem (CID 157255744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).