1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride

C19H31ClN6 — CID 6602545

IUPAC1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride
SMILESCc1ccc(C(c2nnnn2CCC(C)C)N2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C19H30N6.ClH/c1-15(2)9-10-25-19(20-21-22-25)18(17-7-5-16(3)6-8-17)24-13-11-23(4)12-14-24;/h5-8,15,18H,9-14H2,1-4H3;1H
InChIKeyFZFNFGITDFOLQZ-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.79
Rot. Bonds6

About 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride

1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride (PubChem CID 6602545) has the molecular formula C19H31ClN6 and a molecular weight of 378.95 g/mol. Its IUPAC name is 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride
PubChem CID6602545
Molecular FormulaC19H31ClN6
Molecular Weight378.95 g/mol
Exact Mass378.23
IUPAC Name1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride
SMILESCc1ccc(C(c2nnnn2CCC(C)C)N2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C19H30N6.ClH/c1-15(2)9-10-25-19(20-21-22-25)18(17-7-5-16(3)6-8-17)24-13-11-23(4)12-14-24;/h5-8,15,18H,9-14H2,1-4H3;1H
InChIKeyFZFNFGITDFOLQZ-UHFFFAOYSA-N
XLogP2.79
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride (CID 6602545) is 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride is Cc1ccc(C(c2nnnn2CCC(C)C)N2CCN(C)CC2)cc1.Cl.
What is the InChIKey of 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride?
The InChIKey is FZFNFGITDFOLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.ClH/c1-15(2)9-10-25-19(20-21-22-25)18(17-7-5-16(3)6-8-17)24-13-11-23(4)12-14-24;/h5-8,15,18H,9-14H2,1-4H3;1H.
What are the key properties of 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride?
1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride has a molecular weight of 378.95 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 6602545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).