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

C23H30N6O — CID 646404

IUPAC1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
SMILESCCC(c1nnnn1CCc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30N6O/c1-3-22(23-24-25-26-29(23)14-13-19-7-5-4-6-8-19)28-17-15-27(16-18-28)20-9-11-21(30-2)12-10-20/h4-12,22H,3,13-18H2,1-2H3
InChIKeyTXIWRHHYCIURDQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.20
Rot. Bonds8

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

1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine (PubChem CID 646404) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
PubChem CID646404
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
SMILESCCC(c1nnnn1CCc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30N6O/c1-3-22(23-24-25-26-29(23)14-13-19-7-5-4-6-8-19)28-17-15-27(16-18-28)20-9-11-21(30-2)12-10-20/h4-12,22H,3,13-18H2,1-2H3
InChIKeyTXIWRHHYCIURDQ-UHFFFAOYSA-N
XLogP3.20
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine (CID 646404) is 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine is CCC(c1nnnn1CCc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine?
The InChIKey is TXIWRHHYCIURDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-3-22(23-24-25-26-29(23)14-13-19-7-5-4-6-8-19)28-17-15-27(16-18-28)20-9-11-21(30-2)12-10-20/h4-12,22H,3,13-18H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine?
1-(4-methoxyphenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine has a molecular weight of 406.53 g/mol, XLogP of 3.20, 8 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-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 646404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).