1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride

C23H31ClN6O2 — CID 171668406

IUPAC1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
SMILESCCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-4-27-13-15-28(16-14-27)21(19-11-8-12-20(30-2)22(19)31-3)23-24-25-26-29(23)17-18-9-6-5-7-10-18;/h5-12,21H,4,13-17H2,1-3H3;1H
InChIKeyVWOMDNRWWJLMQO-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.89
Rot. Bonds8

About 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride

1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride (PubChem CID 171668406) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
PubChem CID171668406
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
SMILESCCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-4-27-13-15-28(16-14-27)21(19-11-8-12-20(30-2)22(19)31-3)23-24-25-26-29(23)17-18-9-6-5-7-10-18;/h5-12,21H,4,13-17H2,1-3H3;1H
InChIKeyVWOMDNRWWJLMQO-UHFFFAOYSA-N
XLogP2.89
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
1-ethyl-4-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 7397427
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1446311
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 7396387
1-ethyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7391642
1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 51685587
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 3209350
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-benzyl-4-[(R)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 51685827
1-[(R)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine
CID 7396399
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 171669823

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride (CID 171668406) is 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride is CCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1.Cl.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
The InChIKey is VWOMDNRWWJLMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.ClH/c1-4-27-13-15-28(16-14-27)21(19-11-8-12-20(30-2)22(19)31-3)23-24-25-26-29(23)17-18-9-6-5-7-10-18;/h5-12,21H,4,13-17H2,1-3H3;1H.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride is sourced from PubChem (CID 171668406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).