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

C22H33N3O4 — CID 45248118

IUPAC1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCOc2cccnc2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C22H33N3O4/c1-17(2)25(3)15-19(26)16-29-21-8-7-18(12-22(21)27-4)13-24-10-11-28-20-6-5-9-23-14-20/h5-9,12,14,17,19,24,26H,10-11,13,15-16H2,1-4H3
InChIKeyHPAIFBFUQNMKBN-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.34
Rot. Bonds13

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

1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45248118) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45248118
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCOc2cccnc2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C22H33N3O4/c1-17(2)25(3)15-19(26)16-29-21-8-7-18(12-22(21)27-4)13-24-10-11-28-20-6-5-9-23-14-20/h5-9,12,14,17,19,24,26H,10-11,13,15-16H2,1-4H3
InChIKeyHPAIFBFUQNMKBN-UHFFFAOYSA-N
XLogP2.34
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45248118) is 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CNCCOc2cccnc2)ccc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is HPAIFBFUQNMKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-17(2)25(3)15-19(26)16-29-21-8-7-18(12-22(21)27-4)13-24-10-11-28-20-6-5-9-23-14-20/h5-9,12,14,17,19,24,26H,10-11,13,15-16H2,1-4H3.
What are the key properties of 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 403.52 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45248118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).