3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol

C40H54N4O4 — CID 134318010

IUPAC3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol
SMILESCc1c(OCCCN(CCCO)CCc2cccnc2)cccc1-c1cccc(OCCCN(CCCO)CCc2cccnc2)c1C
InChIInChI=1S/C40H54N4O4/c1-33-37(13-3-15-39(33)47-29-9-23-43(21-7-27-45)25-17-35-11-5-19-41-31-35)38-14-4-16-40(34(38)2)48-30-10-24-44(22-8-28-46)26-18-36-12-6-20-42-32-36/h3-6,11-16,19-20,31-32,45-46H,7-10,17-18,21-30H2,1-2H3
InChIKeyCDTNZSCWMXJGEX-UHFFFAOYSA-N
MW654.90 g/mol
LogP6.15
Rot. Bonds23

About 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol

3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol (PubChem CID 134318010) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol
PubChem CID134318010
Molecular FormulaC40H54N4O4
Molecular Weight654.90 g/mol
Exact Mass654.41
IUPAC Name3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol
SMILESCc1c(OCCCN(CCCO)CCc2cccnc2)cccc1-c1cccc(OCCCN(CCCO)CCc2cccnc2)c1C
InChIInChI=1S/C40H54N4O4/c1-33-37(13-3-15-39(33)47-29-9-23-43(21-7-27-45)25-17-35-11-5-19-41-31-35)38-14-4-16-40(34(38)2)48-30-10-24-44(22-8-28-46)26-18-36-12-6-20-42-32-36/h3-6,11-16,19-20,31-32,45-46H,7-10,17-18,21-30H2,1-2H3
InChIKeyCDTNZSCWMXJGEX-UHFFFAOYSA-N
XLogP6.15
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol with MolForge

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Related Compounds

3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol
CID 134318092
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
2-bromo-3-(3-pyridin-3-ylpropoxy)pyridine
CID 23506266
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073
11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
CID 147752746
8-pyridin-3-yloctan-1-ol
CID 11830623
N'-ethyl-N'-(2-pyridin-3-ylethyl)propane-1,3-diamine
CID 63264719
4-hydroxy-N-methyl-N-(2-pyridin-3-ylethyl)butanamide
CID 115163161
N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449
2-[prop-2-enyl(2-pyridin-3-ylethyl)amino]ethanol
CID 115631710
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
1-methyl-4-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one
CID 70656664

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol?
The IUPAC name of 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol (CID 134318010) is 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol?
The canonical SMILES for 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol is Cc1c(OCCCN(CCCO)CCc2cccnc2)cccc1-c1cccc(OCCCN(CCCO)CCc2cccnc2)c1C.
What is the InChIKey of 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol?
The InChIKey is CDTNZSCWMXJGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O4/c1-33-37(13-3-15-39(33)47-29-9-23-43(21-7-27-45)25-17-35-11-5-19-41-31-35)38-14-4-16-40(34(38)2)48-30-10-24-44(22-8-28-46)26-18-36-12-6-20-42-32-36/h3-6,11-16,19-20,31-32,45-46H,7-10,17-18,21-30H2,1-2H3.
What are the key properties of 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol?
3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol has a molecular weight of 654.90 g/mol, XLogP of 6.15, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl-(2-pyridin-3-ylethyl)amino]propan-1-ol is sourced from PubChem (CID 134318010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).