1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

C25H32N6O2 — CID 1449160

IUPAC1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C25H32N6O2/c1-4-13-29-15-17-30(18-16-29)24(21-10-11-22(32-2)23(19-21)33-3)25-26-27-28-31(25)14-12-20-8-6-5-7-9-20/h4-11,19,24H,1,12-18H2,2-3H3/t24-/m0/s1
InChIKeyTZKYOVRCPPYFFK-DEOSSOPVSA-N
MW448.57 g/mol
LogP2.83
Rot. Bonds10

About 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (PubChem CID 1449160) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
PubChem CID1449160
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C25H32N6O2/c1-4-13-29-15-17-30(18-16-29)24(21-10-11-22(32-2)23(19-21)33-3)25-26-27-28-31(25)14-12-20-8-6-5-7-9-20/h4-11,19,24H,1,12-18H2,2-3H3/t24-/m0/s1
InChIKeyTZKYOVRCPPYFFK-DEOSSOPVSA-N
XLogP2.83
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 1433706
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1444099
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1446311
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 23969575
1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668407
1-ethyl-4-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 7397427
1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
CID 1448652
1-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 7391596
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
CID 3201686

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (CID 1449160) is 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2CCc2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The InChIKey is TZKYOVRCPPYFFK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-4-13-29-15-17-30(18-16-29)24(21-10-11-22(32-2)23(19-21)33-3)25-26-27-28-31(25)14-12-20-8-6-5-7-9-20/h4-11,19,24H,1,12-18H2,2-3H3/t24-/m0/s1.
What are the key properties of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine has a molecular weight of 448.57 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 1449160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).