1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

C21H32N4O3 — CID 45228760

IUPAC1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCCc2cnccn2)cc1OC
InChIInChI=1S/C21H32N4O3/c1-4-25(5-2)15-19(26)16-28-20-7-6-17(12-21(20)27-3)13-22-9-8-18-14-23-10-11-24-18/h6-7,10-12,14,19,22,26H,4-5,8-9,13,15-16H2,1-3H3
InChIKeyJCXOTPUHYVBXAR-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.90
Rot. Bonds13

About 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45228760) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID45228760
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCCc2cnccn2)cc1OC
InChIInChI=1S/C21H32N4O3/c1-4-25(5-2)15-19(26)16-28-20-7-6-17(12-21(20)27-3)13-22-9-8-18-14-23-10-11-24-18/h6-7,10-12,14,19,22,26H,4-5,8-9,13,15-16H2,1-3H3
InChIKeyJCXOTPUHYVBXAR-UHFFFAOYSA-N
XLogP1.90
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.90
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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Related Compounds

(2R)-1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 26319779
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45203324
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002
1-(diethylamino)-3-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]propan-2-ol
CID 45238338
1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45229922
1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29152858
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45226604
1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45211615
(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25365933
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (CID 45228760) is 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is CCN(CC)CC(O)COc1ccc(CNCCc2cnccn2)cc1OC.
What is the InChIKey of 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is JCXOTPUHYVBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-25(5-2)15-19(26)16-28-20-7-6-17(12-21(20)27-3)13-22-9-8-18-14-23-10-11-24-18/h6-7,10-12,14,19,22,26H,4-5,8-9,13,15-16H2,1-3H3.
What are the key properties of 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 388.51 g/mol, XLogP of 1.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).