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

C23H30N6O2 — CID 7206217

IUPAC1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C23H30N6O2/c1-27-13-15-28(16-14-27)22(19-9-10-20(30-2)21(17-19)31-3)23-24-25-26-29(23)12-11-18-7-5-4-6-8-18/h4-10,17,22H,11-16H2,1-3H3/t22-/m0/s1
InChIKeyVFMUGBFABSUSKZ-QFIPXVFZSA-N
MW422.53 g/mol
LogP2.27
Rot. Bonds8

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

1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 7206217) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID7206217
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C23H30N6O2/c1-27-13-15-28(16-14-27)22(19-9-10-20(30-2)21(17-19)31-3)23-24-25-26-29(23)12-11-18-7-5-4-6-8-18/h4-10,17,22H,11-16H2,1-3H3/t22-/m0/s1
InChIKeyVFMUGBFABSUSKZ-QFIPXVFZSA-N
XLogP2.27
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 1433706
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
CID 171668058
1-[(4-ethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
CID 175654297
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
CID 3201686
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
1-ethyl-4-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 7397427
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433685
1-[(R)-(2,5-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 28673564
1-methyl-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
CID 3210459
1-[(R)-(2-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1449183

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine (CID 7206217) is 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine is COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC.
What is the InChIKey of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is VFMUGBFABSUSKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-27-13-15-28(16-14-27)22(19-9-10-20(30-2)21(17-19)31-3)23-24-25-26-29(23)12-11-18-7-5-4-6-8-18/h4-10,17,22H,11-16H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 422.53 g/mol, XLogP of 2.27, 8 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-methylpiperazine is sourced from PubChem (CID 7206217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).