1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C22H36N4O3 — CID 45229922

IUPAC1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCCc2c(C)n[nH]c2C)cc1OC
InChIInChI=1S/C22H36N4O3/c1-6-26(7-2)14-19(27)15-29-21-9-8-18(12-22(21)28-5)13-23-11-10-20-16(3)24-25-17(20)4/h8-9,12,19,23,27H,6-7,10-11,13-15H2,1-5H3,(H,24,25)
InChIKeyPWMRVSVQLZLMDH-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.45
Rot. Bonds13

About 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45229922) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45229922
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCCc2c(C)n[nH]c2C)cc1OC
InChIInChI=1S/C22H36N4O3/c1-6-26(7-2)14-19(27)15-29-21-9-8-18(12-22(21)28-5)13-23-11-10-20-16(3)24-25-17(20)4/h8-9,12,19,23,27H,6-7,10-11,13-15H2,1-5H3,(H,24,25)
InChIKeyPWMRVSVQLZLMDH-UHFFFAOYSA-N
XLogP2.45
TPSA82.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxy-4-propoxyphenyl)methanamine
CID 86808625
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol
CID 45240923
(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25365933
1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45211615
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902
1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 26402035
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45229922) is 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is CCN(CC)CC(O)COc1ccc(CNCCc2c(C)n[nH]c2C)cc1OC.
What is the InChIKey of 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is PWMRVSVQLZLMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-6-26(7-2)14-19(27)15-29-21-9-8-18(12-22(21)28-5)13-23-11-10-20-16(3)24-25-17(20)4/h8-9,12,19,23,27H,6-7,10-11,13-15H2,1-5H3,(H,24,25).
What are the key properties of 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 404.56 g/mol, XLogP of 2.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45229922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).