1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine

C24H38N6O — CID 1443976

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
SMILESCCOc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C24H38N6O/c1-5-31-21-13-11-19(12-14-21)22(23-25-26-27-30(23)24(2,3)4)29-17-15-28(16-18-29)20-9-7-6-8-10-20/h11-14,20,22H,5-10,15-18H2,1-4H3/t22-/m1/s1
InChIKeyXAQTVAUQNVZISQ-JOCHJYFZSA-N
MW426.61 g/mol
LogP3.87
Rot. Bonds6

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine (PubChem CID 1443976) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
PubChem CID1443976
Molecular FormulaC24H38N6O
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
SMILESCCOc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C24H38N6O/c1-5-31-21-13-11-19(12-14-21)22(23-25-26-27-30(23)24(2,3)4)29-17-15-28(16-18-29)20-9-7-6-8-10-20/h11-14,20,22H,5-10,15-18H2,1-4H3/t22-/m1/s1
InChIKeyXAQTVAUQNVZISQ-JOCHJYFZSA-N
XLogP3.87
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-cyclopentylpiperazine
CID 1443842
1-cyclohexyl-4-[(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171668235
1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1446271
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1444040
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
1-[(1-cyclohexyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-methylpiperazine
CID 3208612
1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208953
1-[(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209139
1-[(1-cyclopentyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668163
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine
CID 1444178
1-[(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine;hydrochloride
CID 6602646
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 1443946

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine (CID 1443976) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine is CCOc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The InChIKey is XAQTVAUQNVZISQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H38N6O/c1-5-31-21-13-11-19(12-14-21)22(23-25-26-27-30(23)24(2,3)4)29-17-15-28(16-18-29)20-9-7-6-8-10-20/h11-14,20,22H,5-10,15-18H2,1-4H3/t22-/m1/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine has a molecular weight of 426.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine is sourced from PubChem (CID 1443976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).