1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C23H33N3O3 — CID 45210392

IUPAC1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCCc2cccnc2)cc1OCC(O)CN1CCCC1
InChIInChI=1S/C23H33N3O3/c1-28-22-9-8-20(16-25-11-5-7-19-6-4-10-24-15-19)14-23(22)29-18-21(27)17-26-12-2-3-13-26/h4,6,8-10,14-15,21,25,27H,2-3,5,7,11-13,16-18H2,1H3
InChIKeyYMLNCVYLNUTRNC-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.65
Rot. Bonds12

About 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 45210392) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID45210392
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCCc2cccnc2)cc1OCC(O)CN1CCCC1
InChIInChI=1S/C23H33N3O3/c1-28-22-9-8-20(16-25-11-5-7-19-6-4-10-24-15-19)14-23(22)29-18-21(27)17-26-12-2-3-13-26/h4,6,8-10,14-15,21,25,27H,2-3,5,7,11-13,16-18H2,1H3
InChIKeyYMLNCVYLNUTRNC-UHFFFAOYSA-N
XLogP2.65
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.65
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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Related Compounds

1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45238933
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
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
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
CID 42198394
1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
CID 45238100
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45200364
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 45210392) is 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1ccc(CNCCCc2cccnc2)cc1OCC(O)CN1CCCC1.
What is the InChIKey of 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is YMLNCVYLNUTRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-28-22-9-8-20(16-25-11-5-7-19-6-4-10-24-15-19)14-23(22)29-18-21(27)17-26-12-2-3-13-26/h4,6,8-10,14-15,21,25,27H,2-3,5,7,11-13,16-18H2,1H3.
What are the key properties of 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 399.54 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 45210392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).