2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol

C34H40N2O4 — CID 164613603

IUPAC2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4OC)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C34H40N2O4/c1-23-28(26-12-13-27(22-36-16-18-38)33(20-26)39-3)7-5-8-29(23)30-9-6-10-31(24(30)2)32-14-11-25(19-34(32)40-4)21-35-15-17-37/h5-14,19-20,35-38H,15-18,21-22H2,1-4H3
InChIKeyVFLSNODXEJEHIO-UHFFFAOYSA-N
MW540.70 g/mol
LogP5.49
Rot. Bonds13

About 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol

2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol (PubChem CID 164613603) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol
PubChem CID164613603
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4OC)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C34H40N2O4/c1-23-28(26-12-13-27(22-36-16-18-38)33(20-26)39-3)7-5-8-29(23)30-9-6-10-31(24(30)2)32-14-11-25(19-34(32)40-4)21-35-15-17-37/h5-14,19-20,35-38H,15-18,21-22H2,1-4H3
InChIKeyVFLSNODXEJEHIO-UHFFFAOYSA-N
XLogP5.49
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol (CID 164613603) is 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol is COc1cc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4OC)c3C)c2C)ccc1CNCCO.
What is the InChIKey of 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol?
The InChIKey is VFLSNODXEJEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-23-28(26-12-13-27(22-36-16-18-38)33(20-26)39-3)7-5-8-29(23)30-9-6-10-31(24(30)2)32-14-11-25(19-34(32)40-4)21-35-15-17-37/h5-14,19-20,35-38H,15-18,21-22H2,1-4H3.
What are the key properties of 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol?
2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol has a molecular weight of 540.70 g/mol, XLogP of 5.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 164613603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).