1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol

C40H51N3O10 — CID 139316470

IUPAC1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol
SMILESOC(COc1ccc(N(CC(O)CCOc2ccc(N(CC3CO3)C3CCO3)cc2)CC2CO2)cc1)COc1ccc(N(CC2CO2)C2CCO2)cc1
InChIInChI=1S/C40H51N3O10/c44-31(13-16-46-33-9-3-29(4-10-33)42(21-37-26-52-37)39-14-17-47-39)19-41(20-36-25-51-36)28-1-7-34(8-2-28)49-23-32(45)24-50-35-11-5-30(6-12-35)43(22-38-27-53-38)40-15-18-48-40/h1-12,31-32,36-40,44-45H,13-27H2
InChIKeyMWFHRDIWCGKSBW-UHFFFAOYSA-N
MW733.86 g/mol
LogP3.44
Rot. Bonds23

About 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol

1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol (PubChem CID 139316470) has the molecular formula C40H51N3O10 and a molecular weight of 733.86 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol
PubChem CID139316470
Molecular FormulaC40H51N3O10
Molecular Weight733.86 g/mol
Exact Mass733.36
IUPAC Name1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol
SMILESOC(COc1ccc(N(CC(O)CCOc2ccc(N(CC3CO3)C3CCO3)cc2)CC2CO2)cc1)COc1ccc(N(CC2CO2)C2CCO2)cc1
InChIInChI=1S/C40H51N3O10/c44-31(13-16-46-33-9-3-29(4-10-33)42(21-37-26-52-37)39-14-17-47-39)19-41(20-36-25-51-36)28-1-7-34(8-2-28)49-23-32(45)24-50-35-11-5-30(6-12-35)43(22-38-27-53-38)40-15-18-48-40/h1-12,31-32,36-40,44-45H,13-27H2
InChIKeyMWFHRDIWCGKSBW-UHFFFAOYSA-N
XLogP3.44
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol with MolForge

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Related Compounds

1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
CID 118345099
4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)
CID 157298975
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 143370332
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 126552700
ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
1-(N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylanilino)-3-piperazin-1-ylpropan-2-ol;4-methyl-N,N-bis(oxiran-2-ylmethyl)aniline;piperazine
CID 157321079
4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87125302
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
CID 91826920

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol (CID 139316470) is 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol is OC(COc1ccc(N(CC(O)CCOc2ccc(N(CC3CO3)C3CCO3)cc2)CC2CO2)cc1)COc1ccc(N(CC2CO2)C2CCO2)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol?
The InChIKey is MWFHRDIWCGKSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O10/c44-31(13-16-46-33-9-3-29(4-10-33)42(21-37-26-52-37)39-14-17-47-39)19-41(20-36-25-51-36)28-1-7-34(8-2-28)49-23-32(45)24-50-35-11-5-30(6-12-35)43(22-38-27-53-38)40-15-18-48-40/h1-12,31-32,36-40,44-45H,13-27H2.
What are the key properties of 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol?
1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol has a molecular weight of 733.86 g/mol, XLogP of 3.44, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol is sourced from PubChem (CID 139316470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).