1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine

C27H30N6O — CID 1446262

IUPAC1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N6O/c1-34-25-14-12-24(13-15-25)26(27-28-29-30-33(27)21-23-10-6-3-7-11-23)32-18-16-31(17-19-32)20-22-8-4-2-5-9-22/h2-15,26H,16-21H2,1H3/t26-/m0/s1
InChIKeyMANWDRWHONVULU-SANMLTNESA-N
MW454.58 g/mol
LogP3.64
Rot. Bonds8

About 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine

1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine (PubChem CID 1446262) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
PubChem CID1446262
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N6O/c1-34-25-14-12-24(13-15-25)26(27-28-29-30-33(27)21-23-10-6-3-7-11-23)32-18-16-31(17-19-32)20-22-8-4-2-5-9-22/h2-15,26H,16-21H2,1H3/t26-/m0/s1
InChIKeyMANWDRWHONVULU-SANMLTNESA-N
XLogP3.64
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209973
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 7396387
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1446248
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890
2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 6557850
1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 3209716
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-phenylpiperazine
CID 3209960
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-[(R)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine
CID 7396399

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine (CID 1446262) is 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine is COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine?
The InChIKey is MANWDRWHONVULU-SANMLTNESA-N. The full InChI is InChI=1S/C27H30N6O/c1-34-25-14-12-24(13-15-25)26(27-28-29-30-33(27)21-23-10-6-3-7-11-23)32-18-16-31(17-19-32)20-22-8-4-2-5-9-22/h2-15,26H,16-21H2,1H3/t26-/m0/s1.
What are the key properties of 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine?
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine has a molecular weight of 454.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 1446262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).