1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one

C16H22N6O — CID 58180828

IUPAC1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nnnc1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N6O/c1-2-16(23)22-15(17-18-19-22)8-9-20-10-12-21(13-11-20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyMTVQCCAYOIVDPC-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.09
Rot. Bonds5

About 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one

1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one (PubChem CID 58180828) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one
PubChem CID58180828
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nnnc1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N6O/c1-2-16(23)22-15(17-18-19-22)8-9-20-10-12-21(13-11-20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyMTVQCCAYOIVDPC-UHFFFAOYSA-N
XLogP1.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]propanamide
CID 4886719
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
1-(3-phenylimidazolidin-1-yl)propan-1-one
CID 102279123
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
1-(4-fluorophenyl)-4-[2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)ethyl]piperazine
CID 15575683
1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
CID 4886323
1-[4-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]phenyl]ethanone
CID 91843582
N'-(2-morpholin-4-ylethyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 29344676
1-(4-phenylpiperazin-1-yl)butane-1,2-dione
CID 70905363

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one (CID 58180828) is 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one is CCC(=O)n1nnnc1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one?
The InChIKey is MTVQCCAYOIVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-2-16(23)22-15(17-18-19-22)8-9-20-10-12-21(13-11-20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one?
1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one is sourced from PubChem (CID 58180828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).