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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Related Compounds

4-(2-azido-2-methylpropyl)-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide
CID 167268229
N-[2-(3-azido-3-methylbutoxy)ethyl]-4-[2-methyl-2-(methylamino)propoxy]benzamide;N-(2-azido-2-methylpropyl)-4-[2-methyl-2-(methylamino)propoxy]benzamide;1-[4-(2-azido-2-methylpropyl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azido-2-methylpropyl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[6-(2-azido-2-methylpropyl)-3-pyridinyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne
CID 167602060
N-[2-(3-azido-3-methylbutoxy)ethyl]-4-[2-methyl-2-(methylamino)propoxy]benzamide;N-(2-azido-2-methylpropyl)-4-[2-methyl-2-(methylamino)propoxy]benzamide;1-[4-(2-azido-2-methylpropyl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azido-2-methylpropyl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[6-(2-azido-2-methylpropyl)-3-pyridinyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne
CID 167698361
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940
4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride
CID 158975751
N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide
CID 167617920
1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)
CID 158446686
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
1-[(2-azido-2-methylpropoxy)methoxy]-N,2-dimethylpropan-2-amine
CID 167338786
N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide
CID 167693015
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid
CID 157274025

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).