1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine

C24H32N6O — CID 1446106

IUPAC1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C24H32N6O/c1-19(2)17-22(24-25-26-27-30(24)18-20-9-5-4-6-10-20)29-15-13-28(14-16-29)21-11-7-8-12-23(21)31-3/h4-12,19,22H,13-18H2,1-3H3/t22-/m0/s1
InChIKeyCJEIIQJUHPIWLY-QFIPXVFZSA-N
MW420.56 g/mol
LogP3.64
Rot. Bonds8

About 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine

1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 1446106) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
PubChem CID1446106
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C24H32N6O/c1-19(2)17-22(24-25-26-27-30(24)18-20-9-5-4-6-10-20)29-15-13-28(14-16-29)21-11-7-8-12-23(21)31-3/h4-12,19,22H,13-18H2,1-3H3/t22-/m0/s1
InChIKeyCJEIIQJUHPIWLY-QFIPXVFZSA-N
XLogP3.64
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 3210176
1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
CID 1446104
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 1446486
1-(2-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 51685928
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1446669
1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210591
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 51685935
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 98111409
1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 3209809
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1446512

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine (CID 1446106) is 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is CJEIIQJUHPIWLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N6O/c1-19(2)17-22(24-25-26-27-30(24)18-20-9-5-4-6-10-20)29-15-13-28(14-16-29)21-11-7-8-12-23(21)31-3/h4-12,19,22H,13-18H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 420.56 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-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 1446106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).