1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine

C22H27ClN6O — CID 51685587

IUPAC1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN([C@@H](c2ccccc2Cl)c2nnnn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27ClN6O/c1-3-27-12-14-28(15-13-27)21(19-6-4-5-7-20(19)23)22-24-25-26-29(22)16-17-8-10-18(30-2)11-9-17/h4-11,21H,3,12-16H2,1-2H3/t21-/m0/s1
InChIKeyWGBXXDNBHXEZGL-NRFANRHFSA-N
MW426.95 g/mol
LogP3.11
Rot. Bonds7

About 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine

1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine (PubChem CID 51685587) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
PubChem CID51685587
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN([C@@H](c2ccccc2Cl)c2nnnn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27ClN6O/c1-3-27-12-14-28(15-13-27)21(19-6-4-5-7-20(19)23)22-24-25-26-29(22)16-17-8-10-18(30-2)11-9-17/h4-11,21H,3,12-16H2,1-2H3/t21-/m0/s1
InChIKeyWGBXXDNBHXEZGL-NRFANRHFSA-N
XLogP3.11
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 7396387
1-[(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 3210027
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-[(R)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine
CID 7396399
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159197
1-[(2-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 3210017
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-benzyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209973
3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157055
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine (CID 51685587) is 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine is CCN1CCN([C@@H](c2ccccc2Cl)c2nnnn2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The InChIKey is WGBXXDNBHXEZGL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-3-27-12-14-28(15-13-27)21(19-6-4-5-7-20(19)23)22-24-25-26-29(22)16-17-8-10-18(30-2)11-9-17/h4-11,21H,3,12-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine has a molecular weight of 426.95 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine is sourced from PubChem (CID 51685587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).