2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol

C36H46N4O6 — CID 135361046

IUPAC2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol
SMILESCCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCO)c(OCC)n4)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C36H46N4O6/c1-5-43-35-27(21-37-17-19-41)13-15-33(39-35)45-23-29-9-7-11-31(25(29)3)32-12-8-10-30(26(32)4)24-46-34-16-14-28(22-38-18-20-42)36(40-34)44-6-2/h7-16,37-38,41-42H,5-6,17-24H2,1-4H3
InChIKeyJUUVRPUFTWYBKX-UHFFFAOYSA-N
MW630.79 g/mol
LogP4.88
Rot. Bonds19

About 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol

2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol (PubChem CID 135361046) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol
PubChem CID135361046
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Name2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol
SMILESCCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCO)c(OCC)n4)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C36H46N4O6/c1-5-43-35-27(21-37-17-19-41)13-15-33(39-35)45-23-29-9-7-11-31(25(29)3)32-12-8-10-30(26(32)4)24-46-34-16-14-28(22-38-18-20-42)36(40-34)44-6-2/h7-16,37-38,41-42H,5-6,17-24H2,1-4H3
InChIKeyJUUVRPUFTWYBKX-UHFFFAOYSA-N
XLogP4.88
TPSA127.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol?
The IUPAC name of 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol (CID 135361046) is 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol?
The canonical SMILES for 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol is CCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCO)c(OCC)n4)c3C)c2C)ccc1CNCCO.
What is the InChIKey of 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol?
The InChIKey is JUUVRPUFTWYBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-5-43-35-27(21-37-17-19-41)13-15-33(39-35)45-23-29-9-7-11-31(25(29)3)32-12-8-10-30(26(32)4)24-46-34-16-14-28(22-38-18-20-42)36(40-34)44-6-2/h7-16,37-38,41-42H,5-6,17-24H2,1-4H3.
What are the key properties of 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol?
2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol has a molecular weight of 630.79 g/mol, XLogP of 4.88, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 135361046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).