3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole

C21H25N3O — CID 70968716

IUPAC3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
SMILESCC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O/c1-17(18-7-3-2-4-8-18)11-12-23-13-15-24(16-14-23)21-19-9-5-6-10-20(19)25-22-21/h2-10,17H,11-16H2,1H3
InChIKeyAGGPQKQQJZBPHW-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.14
Rot. Bonds5

About 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole

3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole (PubChem CID 70968716) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
PubChem CID70968716
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
SMILESCC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O/c1-17(18-7-3-2-4-8-18)11-12-23-13-15-24(16-14-23)21-19-9-5-6-10-20(19)25-22-21/h2-10,17H,11-16H2,1H3
InChIKeyAGGPQKQQJZBPHW-UHFFFAOYSA-N
XLogP4.14
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
CID 11442128
3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
CID 21029567
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
CID 1376475
5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one
CID 146344003
4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
CID 42464655
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
CID 66801542
2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid
CID 114265521
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione
CID 13232481
6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-1,6-naphthyridin-5-one
CID 146344656
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66801027
2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
CID 65062408

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole (CID 70968716) is 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole is CC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole?
The InChIKey is AGGPQKQQJZBPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-17(18-7-3-2-4-8-18)11-12-23-13-15-24(16-14-23)21-19-9-5-6-10-20(19)25-22-21/h2-10,17H,11-16H2,1H3.
What are the key properties of 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole?
3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole has a molecular weight of 335.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 70968716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).