1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C22H33N3O3 — CID 45221108

IUPAC1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCc2ccncc2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-6-5-19(13-22(21)27-4)14-24-12-9-18-7-10-23-11-8-18/h5-8,10-11,13,17,20,24,26H,9,12,14-16H2,1-4H3
InChIKeyQJCVLEYMNJBZBZ-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.50
Rot. Bonds12

About 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45221108) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45221108
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCc2ccncc2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-6-5-19(13-22(21)27-4)14-24-12-9-18-7-10-23-11-8-18/h5-8,10-11,13,17,20,24,26H,9,12,14-16H2,1-4H3
InChIKeyQJCVLEYMNJBZBZ-UHFFFAOYSA-N
XLogP2.50
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45221108) is 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CNCCc2ccncc2)ccc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is QJCVLEYMNJBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-6-5-19(13-22(21)27-4)14-24-12-9-18-7-10-23-11-8-18/h5-8,10-11,13,17,20,24,26H,9,12,14-16H2,1-4H3.
What are the key properties of 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45221108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).