1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride

C21H28ClN6O- — CID 53313923

IUPAC1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride
SMILESCC(C)C(c1nnnn1Cc1ccccc1)N1CCN(Cc2ccco2)CC1.[Cl-]
InChIInChI=1S/C21H28N6O.ClH/c1-17(2)20(21-22-23-24-27(21)15-18-7-4-3-5-8-18)26-12-10-25(11-13-26)16-19-9-6-14-28-19;/h3-9,14,17,20H,10-13,15-16H2,1-2H3;1H/p-1
InChIKeyDDCNKXWHNSFPOV-UHFFFAOYSA-M
MW415.95 g/mol
LogP-0.17
Rot. Bonds7

About 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride

1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride (PubChem CID 53313923) has the molecular formula C21H28ClN6O- and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride.

Molecular Properties

Compound Name1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride
PubChem CID53313923
Molecular FormulaC21H28ClN6O-
Molecular Weight415.95 g/mol
Exact Mass415.20
IUPAC Name1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride
SMILESCC(C)C(c1nnnn1Cc1ccccc1)N1CCN(Cc2ccco2)CC1.[Cl-]
InChIInChI=1S/C21H28N6O.ClH/c1-17(2)20(21-22-23-24-27(21)15-18-7-4-3-5-8-18)26-12-10-25(11-13-26)16-19-9-6-14-28-19;/h3-9,14,17,20H,10-13,15-16H2,1-2H3;1H/p-1
InChIKeyDDCNKXWHNSFPOV-UHFFFAOYSA-M
XLogP-0.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-4-[(R)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 51685827
1-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(furan-2-ylmethyl)piperazine chloride
CID 53314104
1-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(furan-2-ylmethyl)piperazine
CID 645594
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(4-fluorophenyl)piperazine
CID 1446070
1-ethyl-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 855392
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(2,3-dimethylphenyl)piperazine
CID 1446057
1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 3721618
1-benzyl-4-[1-(1-benzyltetrazol-5-yl)butyl]piperazine
CID 3209635
1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447111
1-[(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 3210088
1-ethyl-4-[(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210124
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride?
The IUPAC name of 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride (CID 53313923) is 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride.
What is the SMILES notation for 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride?
The canonical SMILES for 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride is CC(C)C(c1nnnn1Cc1ccccc1)N1CCN(Cc2ccco2)CC1.[Cl-].
What is the InChIKey of 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride?
The InChIKey is DDCNKXWHNSFPOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N6O.ClH/c1-17(2)20(21-22-23-24-27(21)15-18-7-4-3-5-8-18)26-12-10-25(11-13-26)16-19-9-6-14-28-19;/h3-9,14,17,20H,10-13,15-16H2,1-2H3;1H/p-1.
What are the key properties of 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride?
1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride has a molecular weight of 415.95 g/mol, XLogP of -0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(furan-2-ylmethyl)piperazine chloride is sourced from PubChem (CID 53313923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).