1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol

C23H29N3O4 — CID 21108518

IUPAC1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol
SMILESCN(C)CCCOc1ccc(-c2nnc(CC(O)CCOc3ccccc3)o2)cc1
InChIInChI=1S/C23H29N3O4/c1-26(2)14-6-15-28-21-11-9-18(10-12-21)23-25-24-22(30-23)17-19(27)13-16-29-20-7-4-3-5-8-20/h3-5,7-12,19,27H,6,13-17H2,1-2H3
InChIKeyXLGZBWSMHPNGHE-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.44
Rot. Bonds12

About 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol

1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol (PubChem CID 21108518) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol.

Molecular Properties

Compound Name1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol
PubChem CID21108518
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol
SMILESCN(C)CCCOc1ccc(-c2nnc(CC(O)CCOc3ccccc3)o2)cc1
InChIInChI=1S/C23H29N3O4/c1-26(2)14-6-15-28-21-11-9-18(10-12-21)23-25-24-22(30-23)17-19(27)13-16-29-20-7-4-3-5-8-20/h3-5,7-12,19,27H,6,13-17H2,1-2H3
InChIKeyXLGZBWSMHPNGHE-UHFFFAOYSA-N
XLogP3.44
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
CID 21108907
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
CID 21108578
N-[3-(dimethylamino)propyl]-4-[5-(3-phenoxypropoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108975
N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
CID 21108916
N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108971
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
N-[3-(dimethylamino)propyl]-4-[5-[(5-phenoxypentanoylamino)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 21108984
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
2-(2-phenoxyethyl)-5-phenyl-1,3,4-oxadiazole
CID 110656027
2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
CID 89357062
2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol
CID 87870025

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol?
The IUPAC name of 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol (CID 21108518) is 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol.
What is the SMILES notation for 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol?
The canonical SMILES for 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol is CN(C)CCCOc1ccc(-c2nnc(CC(O)CCOc3ccccc3)o2)cc1.
What is the InChIKey of 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol?
The InChIKey is XLGZBWSMHPNGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-26(2)14-6-15-28-21-11-9-18(10-12-21)23-25-24-22(30-23)17-19(27)13-16-29-20-7-4-3-5-8-20/h3-5,7-12,19,27H,6,13-17H2,1-2H3.
What are the key properties of 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol?
1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol has a molecular weight of 411.50 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol is sourced from PubChem (CID 21108518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).