4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol

C26H41N3O2 — CID 24792595

IUPAC4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol
SMILESCCCC[C@@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCc1ccc(OCC)cc1
InChIInChI=1S/C26H41N3O2/c1-4-6-7-23(19-27-3)29-20-24(18-22-8-12-25(30)13-9-22)28-17-16-21-10-14-26(15-11-21)31-5-2/h8-15,23-24,27-30H,4-7,16-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyUKJJBOIZPUYFDB-ZEQRLZLVSA-N
MW427.63 g/mol
LogP3.90
Rot. Bonds16

About 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol

4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol (PubChem CID 24792595) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol
PubChem CID24792595
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol
SMILESCCCC[C@@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCc1ccc(OCC)cc1
InChIInChI=1S/C26H41N3O2/c1-4-6-7-23(19-27-3)29-20-24(18-22-8-12-25(30)13-9-22)28-17-16-21-10-14-26(15-11-21)31-5-2/h8-15,23-24,27-30H,4-7,16-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyUKJJBOIZPUYFDB-ZEQRLZLVSA-N
XLogP3.90
TPSA65.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol?
The IUPAC name of 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol (CID 24792595) is 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol.
What is the SMILES notation for 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol?
The canonical SMILES for 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol is CCCC[C@@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCc1ccc(OCC)cc1.
What is the InChIKey of 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol?
The InChIKey is UKJJBOIZPUYFDB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-4-6-7-23(19-27-3)29-20-24(18-22-8-12-25(30)13-9-22)28-17-16-21-10-14-26(15-11-21)31-5-2/h8-15,23-24,27-30H,4-7,16-20H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol?
4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol has a molecular weight of 427.63 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol is sourced from PubChem (CID 24792595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).