1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol

C38H48N2O8 — CID 4019354

IUPAC1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(CCN(CC(O)COc1ccccc1)CC(O)COc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C38H48N2O8/c41-31(27-45-35-13-5-1-6-14-35)23-39(24-32(42)28-46-36-15-7-2-8-16-36)21-22-40(25-33(43)29-47-37-17-9-3-10-18-37)26-34(44)30-48-38-19-11-4-12-20-38/h1-20,31-34,41-44H,21-30H2
InChIKeyHCUDPSKBBAXQAJ-UHFFFAOYSA-N
MW660.81 g/mol
LogP3.35
Rot. Bonds23

About 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol

1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol (PubChem CID 4019354) has the molecular formula C38H48N2O8 and a molecular weight of 660.81 g/mol. Its IUPAC name is 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
PubChem CID4019354
Molecular FormulaC38H48N2O8
Molecular Weight660.81 g/mol
Exact Mass660.34
IUPAC Name1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(CCN(CC(O)COc1ccccc1)CC(O)COc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C38H48N2O8/c41-31(27-45-35-13-5-1-6-14-35)23-39(24-32(42)28-46-36-15-7-2-8-16-36)21-22-40(25-33(43)29-47-37-17-9-3-10-18-37)26-34(44)30-48-38-19-11-4-12-20-38/h1-20,31-34,41-44H,21-30H2
InChIKeyHCUDPSKBBAXQAJ-UHFFFAOYSA-N
XLogP3.35
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2R)-1-[2-methoxyethyl(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 95285904
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 88591534
1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717323
(2R)-1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93162759
1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 58779492
(2S)-1-[ethyl(2-methylprop-2-enyl)amino]-3-phenoxypropan-2-ol
CID 2102012
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 10857

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol (CID 4019354) is 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol is OC(COc1ccccc1)CN(CCN(CC(O)COc1ccccc1)CC(O)COc1ccccc1)CC(O)COc1ccccc1.
What is the InChIKey of 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
The InChIKey is HCUDPSKBBAXQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O8/c41-31(27-45-35-13-5-1-6-14-35)23-39(24-32(42)28-46-36-15-7-2-8-16-36)21-22-40(25-33(43)29-47-37-17-9-3-10-18-37)26-34(44)30-48-38-19-11-4-12-20-38/h1-20,31-34,41-44H,21-30H2.
What are the key properties of 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol has a molecular weight of 660.81 g/mol, XLogP of 3.35, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 4019354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).