1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride

C21H26ClFN6O — CID 45488322

IUPAC1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride
SMILESCOc1ccccc1C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1.Cl
InChIInChI=1S/C21H25FN6O.ClH/c1-26-11-13-27(14-12-26)20(18-5-3-4-6-19(18)29-2)21-23-24-25-28(21)15-16-7-9-17(22)10-8-16;/h3-10,20H,11-15H2,1-2H3;1H
InChIKeyIFUMTQDOGZWKLO-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.63
Rot. Bonds6

About 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride

1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride (PubChem CID 45488322) has the molecular formula C21H26ClFN6O and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride
PubChem CID45488322
Molecular FormulaC21H26ClFN6O
Molecular Weight432.93 g/mol
Exact Mass432.18
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride
SMILESCOc1ccccc1C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1.Cl
InChIInChI=1S/C21H25FN6O.ClH/c1-26-11-13-27(14-12-26)20(18-5-3-4-6-19(18)29-2)21-23-24-25-28(21)15-16-7-9-17(22)10-8-16;/h3-10,20H,11-15H2,1-2H3;1H
InChIKeyIFUMTQDOGZWKLO-UHFFFAOYSA-N
XLogP2.63
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-ylmethyl]-1,2,3,4-tetrahydro-isoquinoline
CID 9549627
(2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10547681
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-((1-benzyl-1H-tetrazol-5-yl)(4-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44158590
1-((1-benzyl-1H-tetrazol-5-yl)(4-(trifluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159046
1-((1-benzyl-1H-tetrazol-5-yl)(3-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44160009
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-azepane
CID 646332
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,4-dimethoxy-phenyl)-methyl]-4-methyl-piperidine
CID 646517
1-{[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 648069
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride (CID 45488322) is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride is COc1ccccc1C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1.Cl.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
The InChIKey is IFUMTQDOGZWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O.ClH/c1-26-11-13-27(14-12-26)20(18-5-3-4-6-19(18)29-2)21-23-24-25-28(21)15-16-7-9-17(22)10-8-16;/h3-10,20H,11-15H2,1-2H3;1H.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride has a molecular weight of 432.93 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 45488322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).