1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol

C28H34N2O3 — CID 44589400

IUPAC1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1
InChIInChI=1S/C28H34N2O3/c1-32-26-11-9-22(10-12-26)15-16-29-19-25(31)21-33-27-13-14-28-24(18-27)8-5-17-30(28)20-23-6-3-2-4-7-23/h2-4,6-7,9-14,18,25,29,31H,5,8,15-17,19-21H2,1H3
InChIKeyPGFSLUFAZXXCPT-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.22
Rot. Bonds11

About 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (PubChem CID 44589400) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
PubChem CID44589400
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1
InChIInChI=1S/C28H34N2O3/c1-32-26-11-9-22(10-12-26)15-16-29-19-25(31)21-33-27-13-14-28-24(18-27)8-5-17-30(28)20-23-6-3-2-4-7-23/h2-4,6-7,9-14,18,25,29,31H,5,8,15-17,19-21H2,1H3
InChIKeyPGFSLUFAZXXCPT-UHFFFAOYSA-N
XLogP4.22
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (CID 44589400) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1.
What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is PGFSLUFAZXXCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-32-26-11-9-22(10-12-26)15-16-29-19-25(31)21-33-27-13-14-28-24(18-27)8-5-17-30(28)20-23-6-3-2-4-7-23/h2-4,6-7,9-14,18,25,29,31H,5,8,15-17,19-21H2,1H3.
What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 446.59 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 44589400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).