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

C28H34N2O4 — CID 42609939

IUPAC1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
SMILESCOc1ccc(CNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC
InChIInChI=1S/C28H34N2O4/c1-32-27-13-10-22(15-28(27)33-2)17-29-18-24(31)20-34-25-11-12-26-23(16-25)9-6-14-30(26)19-21-7-4-3-5-8-21/h3-5,7-8,10-13,15-16,24,29,31H,6,9,14,17-20H2,1-2H3
InChIKeyLYECPEAOXPXURS-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.19
Rot. Bonds11

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

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol (PubChem CID 42609939) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
PubChem CID42609939
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
SMILESCOc1ccc(CNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC
InChIInChI=1S/C28H34N2O4/c1-32-27-13-10-22(15-28(27)33-2)17-29-18-24(31)20-34-25-11-12-26-23(16-25)9-6-14-30(26)19-21-7-4-3-5-8-21/h3-5,7-8,10-13,15-16,24,29,31H,6,9,14,17-20H2,1-2H3
InChIKeyLYECPEAOXPXURS-UHFFFAOYSA-N
XLogP4.19
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol (CID 42609939) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol is COc1ccc(CNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC.
What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
The InChIKey is LYECPEAOXPXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-32-27-13-10-22(15-28(27)33-2)17-29-18-24(31)20-34-25-11-12-26-23(16-25)9-6-14-30(26)19-21-7-4-3-5-8-21/h3-5,7-8,10-13,15-16,24,29,31H,6,9,14,17-20H2,1-2H3.
What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol has a molecular weight of 462.59 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 42609939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).