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

C22H33N3O3 — CID 45226604

IUPAC1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCc2cccnc2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-8-7-19(12-22(21)27-4)14-24-11-9-18-6-5-10-23-13-18/h5-8,10,12-13,17,20,24,26H,9,11,14-16H2,1-4H3
InChIKeyJNGYUUWIUTYUGR-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.50
Rot. Bonds12

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

1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45226604) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45226604
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCc2cccnc2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-8-7-19(12-22(21)27-4)14-24-11-9-18-6-5-10-23-13-18/h5-8,10,12-13,17,20,24,26H,9,11,14-16H2,1-4H3
InChIKeyJNGYUUWIUTYUGR-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'}

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

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Related Compounds

1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45230970
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002
(2R)-1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 26319779
1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45228760
1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45198212
N-[(3-butoxy-4-methoxyphenyl)methyl]-2-pyridin-3-ylethanamine
CID 86984400
(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45203324
(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42474053
1-[2-methoxy-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45244114

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45226604) is 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CNCCc2cccnc2)ccc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is JNGYUUWIUTYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-8-7-19(12-22(21)27-4)14-24-11-9-18-6-5-10-23-13-18/h5-8,10,12-13,17,20,24,26H,9,11,14-16H2,1-4H3.
What are the key properties of 1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[2-methoxy-4-[(2-pyridin-3-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-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).