1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride

C27H31ClN6O — CID 171668386

IUPAC1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride
SMILESCCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C27H30N6O.ClH/c1-2-34-25-15-13-23(14-16-25)26(27-28-29-30-33(27)21-22-9-5-3-6-10-22)32-19-17-31(18-20-32)24-11-7-4-8-12-24;/h3-16,26H,2,17-21H2,1H3;1H
InChIKeyAPIQNIDHVWKVBI-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.45
Rot. Bonds8

About 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride

1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride (PubChem CID 171668386) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride
PubChem CID171668386
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride
SMILESCCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C27H30N6O.ClH/c1-2-34-25-15-13-23(14-16-25)26(27-28-29-30-33(27)21-22-9-5-3-6-10-22)32-19-17-31(18-20-32)24-11-7-4-8-12-24;/h3-16,26H,2,17-21H2,1H3;1H
InChIKeyAPIQNIDHVWKVBI-UHFFFAOYSA-N
XLogP4.45
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 3209721
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1446248
1-[(R)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine
CID 7396399
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-phenylpiperazine
CID 3209960
1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1446271
1-[(4-ethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
CID 175654297
1-benzyl-4-[(S)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 51625692
2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 6557850
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
1-[(R)-(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1446396
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 7396387

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride (CID 171668386) is 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride is CCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride?
The InChIKey is APIQNIDHVWKVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O.ClH/c1-2-34-25-15-13-23(14-16-25)26(27-28-29-30-33(27)21-22-9-5-3-6-10-22)32-19-17-31(18-20-32)24-11-7-4-8-12-24;/h3-16,26H,2,17-21H2,1H3;1H.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride?
1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride has a molecular weight of 491.04 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride is sourced from PubChem (CID 171668386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).