4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol

C38H48N2O6 — CID 70461500

IUPAC4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol
SMILESCC(Cc1ccc(CC(C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)cc1)NCC(O)c1ccc(O)cc1
InChIInChI=1S/C38H48N2O6/c1-28(39-23-38(44)32-17-19-33(41)20-18-32)21-30-13-15-31(16-14-30)22-29(2)40(24-34(42)26-45-36-9-5-3-6-10-36)25-35(43)27-46-37-11-7-4-8-12-37/h3-20,28-29,34-35,38-39,41-44H,21-27H2,1-2H3
InChIKeyFQSISLYLPZCTFP-UHFFFAOYSA-N
MW628.81 g/mol
LogP4.76
Rot. Bonds19

About 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol

4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol (PubChem CID 70461500) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol
PubChem CID70461500
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Name4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol
SMILESCC(Cc1ccc(CC(C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)cc1)NCC(O)c1ccc(O)cc1
InChIInChI=1S/C38H48N2O6/c1-28(39-23-38(44)32-17-19-33(41)20-18-32)21-30-13-15-31(16-14-30)22-29(2)40(24-34(42)26-45-36-9-5-3-6-10-36)25-35(43)27-46-37-11-7-4-8-12-37/h3-20,28-29,34-35,38-39,41-44H,21-27H2,1-2H3
InChIKeyFQSISLYLPZCTFP-UHFFFAOYSA-N
XLogP4.76
TPSA114.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.81
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol?
The IUPAC name of 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol (CID 70461500) is 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol.
What is the SMILES notation for 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol?
The canonical SMILES for 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol is CC(Cc1ccc(CC(C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)cc1)NCC(O)c1ccc(O)cc1.
What is the InChIKey of 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol?
The InChIKey is FQSISLYLPZCTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-28(39-23-38(44)32-17-19-33(41)20-18-32)21-30-13-15-31(16-14-30)22-29(2)40(24-34(42)26-45-36-9-5-3-6-10-36)25-35(43)27-46-37-11-7-4-8-12-37/h3-20,28-29,34-35,38-39,41-44H,21-27H2,1-2H3.
What are the key properties of 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol?
4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol has a molecular weight of 628.81 g/mol, XLogP of 4.76, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]propan-2-ylamino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 70461500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).