1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride

C18H28Cl2N6 — CID 6603073

IUPAC1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCC(C)CCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIInChI=1S/C18H27ClN6.ClH/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24;/h4-7,14,17H,8-13H2,1-3H3;1H
InChIKeyFGNILJQMZDSZGS-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.13
Rot. Bonds6

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

1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (PubChem CID 6603073) has the molecular formula C18H28Cl2N6 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
PubChem CID6603073
Molecular FormulaC18H28Cl2N6
Molecular Weight399.37 g/mol
Exact Mass398.18
IUPAC Name1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCC(C)CCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIInChI=1S/C18H27ClN6.ClH/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24;/h4-7,14,17H,8-13H2,1-3H3;1H
InChIKeyFGNILJQMZDSZGS-UHFFFAOYSA-N
XLogP3.13
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (CID 6603073) is 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is CC(C)CCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl.
What is the InChIKey of 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The InChIKey is FGNILJQMZDSZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6.ClH/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24;/h4-7,14,17H,8-13H2,1-3H3;1H.
What are the key properties of 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride has a molecular weight of 399.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 6603073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).