(2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol

C62H84N6O9 — CID 157156593

About (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol

(2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol (PubChem CID 157156593) has the molecular formula C62H84N6O9 and a molecular weight of 1057.39 g/mol. Its IUPAC name is (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol
• PubChem CID: 157156593
• Molecular Formula: C62H84N6O9
• Molecular Weight: 1057.39 g/mol
• Exact Mass: 1056.63
• IUPAC Name: (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol
• SMILES: CCN(CN)C[C@@H](O)COc1ccccc1CCc1cccc(OC)c1.COc1cccc(CCc2ccccc2OCC(O)CN2CCNC2)c1.Oc1cccc(CCc2ccccc2OC[C@@H](O)CN2CCNC2)c1
• InChI: InChI=1S/C21H28N2O3.C21H30N2O3.C20H26N2O3/c1-25-20-7-4-5-17(13-20)9-10-18-6-2-3-8-21(18)26-15-19(24)14-23-12-11-22-16-23;1-3-23(16-22)14-19(24)15-26-21-10-5-4-8-18(21)12-11-17-7-6-9-20(13-17)25-2;23-18-6-3-4-16(12-18)8-9-17-5-1-2-7-20(17)25-14-19(24)13-22-11-10-21-15-22/h2-8,13,19,22,24H,9-12,14-16H2,1H3;4-10,13,19,24H,3,11-12,14-16,22H2,1-2H3;1-7,12,19,21,23-24H,8-11,13-15H2/t;2*19-/m.10/s1
• InChIKey: ALWMYRZNFZRKCQ-JMMRJGNYSA-N
• XLogP: 6.32
• TPSA: 186.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1057.39
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol?

The IUPAC name of (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol (CID 157156593) is (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol?

The canonical SMILES for (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol is CCN(CN)C[C@@H](O)COc1ccccc1CCc1cccc(OC)c1.COc1cccc(CCc2ccccc2OCC(O)CN2CCNC2)c1.Oc1cccc(CCc2ccccc2OC[C@@H](O)CN2CCNC2)c1.

What is the InChIKey of (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol?

The InChIKey is ALWMYRZNFZRKCQ-JMMRJGNYSA-N. The full InChI is InChI=1S/C21H28N2O3.C21H30N2O3.C20H26N2O3/c1-25-20-7-4-5-17(13-20)9-10-18-6-2-3-8-21(18)26-15-19(24)14-23-12-11-22-16-23;1-3-23(16-22)14-19(24)15-26-21-10-5-4-8-18(21)12-11-17-7-6-9-20(13-17)25-2;23-18-6-3-4-16(12-18)8-9-17-5-1-2-7-20(17)25-14-19(24)13-22-11-10-21-15-22/h2-8,13,19,22,24H,9-12,14-16H2,1H3;4-10,13,19,24H,3,11-12,14-16,22H2,1-2H3;1-7,12,19,21,23-24H,8-11,13-15H2/t;2*19-/m.10/s1.

What are the key properties of (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol?

(2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol has a molecular weight of 1057.39 g/mol, XLogP of 6.32, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[aminomethyl(ethyl)amino]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 157156593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).