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

C33H47N3O4 — CID 134318092

IUPAC3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol
SMILESCc1c(OCCCNCCCO)cccc1-c1cccc(OCCCN(CCCO)CCc2cccnc2)c1C
InChIInChI=1S/C33H47N3O4/c1-27-30(11-3-13-32(27)39-24-7-18-34-17-6-22-37)31-12-4-14-33(28(31)2)40-25-9-20-36(19-8-23-38)21-15-29-10-5-16-35-26-29/h3-5,10-14,16,26,34,37-38H,6-9,15,17-25H2,1-2H3
InChIKeyNIMHNRZVDXCTEN-UHFFFAOYSA-N
MW549.76 g/mol
LogP4.80
Rot. Bonds20

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

3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol (PubChem CID 134318092) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol.

Molecular Properties

Compound Name3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol
PubChem CID134318092
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Name3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol
SMILESCc1c(OCCCNCCCO)cccc1-c1cccc(OCCCN(CCCO)CCc2cccnc2)c1C
InChIInChI=1S/C33H47N3O4/c1-27-30(11-3-13-32(27)39-24-7-18-34-17-6-22-37)31-12-4-14-33(28(31)2)40-25-9-20-36(19-8-23-38)21-15-29-10-5-16-35-26-29/h3-5,10-14,16,26,34,37-38H,6-9,15,17-25H2,1-2H3
InChIKeyNIMHNRZVDXCTEN-UHFFFAOYSA-N
XLogP4.80
TPSA87.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol
CID 134318071
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
3-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-1-ol
CID 110929258
N'-(2-methoxyethyl)-N'-methyl-N-(2-pyridin-3-ylethyl)ethane-1,2-diamine
CID 63264515
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
1-methyl-5-[3-[[2-(2-pyridin-3-ylethyl)-4-pyridinyl]methylamino]propoxy]quinolin-2-one
CID 70656268
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

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]propylamino]propan-1-ol?
The IUPAC name of 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol (CID 134318092) is 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]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]propylamino]propan-1-ol?
The canonical SMILES for 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol is Cc1c(OCCCNCCCO)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]propylamino]propan-1-ol?
The InChIKey is NIMHNRZVDXCTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-27-30(11-3-13-32(27)39-24-7-18-34-17-6-22-37)31-12-4-14-33(28(31)2)40-25-9-20-36(19-8-23-38)21-15-29-10-5-16-35-26-29/h3-5,10-14,16,26,34,37-38H,6-9,15,17-25H2,1-2H3.
What are the key properties of 3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol?
3-[3-[3-[3-[3-[3-hydroxypropyl(2-pyridin-3-ylethyl)amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propan-1-ol has a molecular weight of 549.76 g/mol, XLogP of 4.80, 20 rotatable bonds, 3 hydrogen bond donors, and 7 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]propylamino]propan-1-ol is sourced from PubChem (CID 134318092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).