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

C20H33ClN6O2 — CID 171700127

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
SMILESCCN1CCN(C(c2ccc(OC)cc2OC)c2nnnn2C(C)(C)C)CC1.Cl
InChIInChI=1S/C20H32N6O2.ClH/c1-7-24-10-12-25(13-11-24)18(19-21-22-23-26(19)20(2,3)4)16-9-8-15(27-5)14-17(16)28-6;/h8-9,14,18H,7,10-13H2,1-6H3;1H
InChIKeyWOJSWZRWOKBDOE-UHFFFAOYSA-N
MW424.98 g/mol
LogP2.59
Rot. Bonds6

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

1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride (PubChem CID 171700127) has the molecular formula C20H33ClN6O2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
PubChem CID171700127
Molecular FormulaC20H33ClN6O2
Molecular Weight424.98 g/mol
Exact Mass424.24
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
SMILESCCN1CCN(C(c2ccc(OC)cc2OC)c2nnnn2C(C)(C)C)CC1.Cl
InChIInChI=1S/C20H32N6O2.ClH/c1-7-24-10-12-25(13-11-24)18(19-21-22-23-26(19)20(2,3)4)16-9-8-15(27-5)14-17(16)28-6;/h8-9,14,18H,7,10-13H2,1-6H3;1H
InChIKeyWOJSWZRWOKBDOE-UHFFFAOYSA-N
XLogP2.59
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 1443946
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1444056
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208971
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1444054
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1444040
1-[(2,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperidine
CID 23761879
1-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-ethylpiperazine
CID 3209015
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
1-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperidine
CID 3201612
1-(4-methoxyphenyl)-4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209154
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383115

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride (CID 171700127) is 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride is CCN1CCN(C(c2ccc(OC)cc2OC)c2nnnn2C(C)(C)C)CC1.Cl.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
The InChIKey is WOJSWZRWOKBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2.ClH/c1-7-24-10-12-25(13-11-24)18(19-21-22-23-26(19)20(2,3)4)16-9-8-15(27-5)14-17(16)28-6;/h8-9,14,18H,7,10-13H2,1-6H3;1H.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride?
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride has a molecular weight of 424.98 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride is sourced from PubChem (CID 171700127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).