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

C27H36N6O — CID 1446271

IUPAC1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
SMILESCCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H36N6O/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/h3,5-6,9-10,13-16,24,26H,2,4,7-8,11-12,17-21H2,1H3/t26-/m0/s1
InChIKeyXSUQSPYCRAIBMP-SANMLTNESA-N
MW460.63 g/mol
LogP4.16
Rot. Bonds8

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

1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine (PubChem CID 1446271) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
PubChem CID1446271
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
SMILESCCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H36N6O/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/h3,5-6,9-10,13-16,24,26H,2,4,7-8,11-12,17-21H2,1H3/t26-/m0/s1
InChIKeyXSUQSPYCRAIBMP-SANMLTNESA-N
XLogP4.16
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 3209716
1-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-cyclohexylpiperazine
CID 3209694
1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-cyclopentylpiperazine
CID 3209706
1-[(R)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine
CID 7396399
3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160137
1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 3209721
1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride
CID 171668386
1-cyclohexyl-4-[(4-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209976
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1443976
3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159858
3-[(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183279
1-benzyl-4-[(S)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 51625692

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine (CID 1446271) is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine.
What is the SMILES notation for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The canonical SMILES for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine is CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The InChIKey is XSUQSPYCRAIBMP-SANMLTNESA-N. The full InChI is InChI=1S/C27H36N6O/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/h3,5-6,9-10,13-16,24,26H,2,4,7-8,11-12,17-21H2,1H3/t26-/m0/s1.
What are the key properties of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine?
1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine has a molecular weight of 460.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine is sourced from PubChem (CID 1446271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).