2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol

C21H26N6O — CID 95889006

IUPAC2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol
SMILESCN1CCN(c2nnnn2Cc2ccc(-c3ccccc3)cc2)C[C@@H]1CCO
InChIInChI=1S/C21H26N6O/c1-25-12-13-26(16-20(25)11-14-28)21-22-23-24-27(21)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,28H,11-16H2,1H3/t20-/m0/s1
InChIKeyCIASAFJCXMRBDP-FQEVSTJZSA-N
MW378.48 g/mol
LogP1.89
Rot. Bonds6

About 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol

2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol (PubChem CID 95889006) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol
PubChem CID95889006
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol
SMILESCN1CCN(c2nnnn2Cc2ccc(-c3ccccc3)cc2)C[C@@H]1CCO
InChIInChI=1S/C21H26N6O/c1-25-12-13-26(16-20(25)11-14-28)21-22-23-24-27(21)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,28H,11-16H2,1H3/t20-/m0/s1
InChIKeyCIASAFJCXMRBDP-FQEVSTJZSA-N
XLogP1.89
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol (CID 95889006) is 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol is CN1CCN(c2nnnn2Cc2ccc(-c3ccccc3)cc2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol?
The InChIKey is CIASAFJCXMRBDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N6O/c1-25-12-13-26(16-20(25)11-14-28)21-22-23-24-27(21)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,28H,11-16H2,1H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol?
2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol has a molecular weight of 378.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-methyl-4-[1-[(4-phenylphenyl)methyl]tetrazol-5-yl]piperazin-2-yl]ethanol is sourced from PubChem (CID 95889006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).