1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol

C26H34N2O3 — CID 176500218

IUPAC1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol
SMILESCC(C)(C)C#Cc1cc(OCC(O)CN2CCN(C3COC3)CC2)cc2ccccc12
InChIInChI=1S/C26H34N2O3/c1-26(2,3)9-8-21-15-24(14-20-6-4-5-7-25(20)21)31-19-23(29)16-27-10-12-28(13-11-27)22-17-30-18-22/h4-7,14-15,22-23,29H,10-13,16-19H2,1-3H3
InChIKeyBYTAZCLIFGSXGN-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol

1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol (PubChem CID 176500218) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol
PubChem CID176500218
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol
SMILESCC(C)(C)C#Cc1cc(OCC(O)CN2CCN(C3COC3)CC2)cc2ccccc12
InChIInChI=1S/C26H34N2O3/c1-26(2,3)9-8-21-15-24(14-20-6-4-5-7-25(20)21)31-19-23(29)16-27-10-12-28(13-11-27)22-17-30-18-22/h4-7,14-15,22-23,29H,10-13,16-19H2,1-3H3
InChIKeyBYTAZCLIFGSXGN-UHFFFAOYSA-N
XLogP2.99
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
1-(4-ethylpiperazin-1-yl)-3-naphthalen-2-yloxypropan-2-ol dichloride
CID 21237713
3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile
CID 167790854
hydron;1-morpholin-4-yl-3-naphthalen-2-yloxypropan-2-ol;chloride
CID 2999607
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-[4-[(2R)-3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7155116
(2S)-1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-[4-[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 94249691
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 6602971
1-(3-ethylmorpholin-4-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 111382186

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol (CID 176500218) is 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol is CC(C)(C)C#Cc1cc(OCC(O)CN2CCN(C3COC3)CC2)cc2ccccc12.
What is the InChIKey of 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol?
The InChIKey is BYTAZCLIFGSXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2,3)9-8-21-15-24(14-20-6-4-5-7-25(20)21)31-19-23(29)16-27-10-12-28(13-11-27)22-17-30-18-22/h4-7,14-15,22-23,29H,10-13,16-19H2,1-3H3.
What are the key properties of 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol?
1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol has a molecular weight of 422.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 176500218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).