1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine

C21H26N6O — CID 1449048

IUPAC1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-20-9-7-19(8-10-20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3
InChIKeyNKBRZLUSKZTDCU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.25
Rot. Bonds7

About 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine

1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 1449048) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID1449048
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-20-9-7-19(8-10-20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3
InChIKeyNKBRZLUSKZTDCU-UHFFFAOYSA-N
XLogP2.25
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
CID 1454749
1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
CID 3210595
1-(2,3-dimethylphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 4990315
1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidin-4-ol
CID 1454747
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
1-(4-methoxyphenyl)-4-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3209523
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260
1-[(R)-(2,5-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 28673564
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride
CID 53321773

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine (CID 1449048) is 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine is COc1ccc(N2CCN(Cc3nnnn3CCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is NKBRZLUSKZTDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-28-20-9-7-19(8-10-20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine?
1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 378.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 1449048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).