1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride

C20H33ClN6O2 — CID 6602645

IUPAC1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
SMILESCOCCn1nnnc1C(CC(C)C)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIInChI=1S/C20H32N6O2.ClH/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4;/h5-7,15-16,19H,8-14H2,1-4H3;1H
InChIKeyZRKGXHCCGGFLIV-UHFFFAOYSA-N
MW424.98 g/mol
LogP2.66
Rot. Bonds9

About 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride

1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride (PubChem CID 6602645) has the molecular formula C20H33ClN6O2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
PubChem CID6602645
Molecular FormulaC20H33ClN6O2
Molecular Weight424.98 g/mol
Exact Mass424.24
IUPAC Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
SMILESCOCCn1nnnc1C(CC(C)C)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIInChI=1S/C20H32N6O2.ClH/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4;/h5-7,15-16,19H,8-14H2,1-4H3;1H
InChIKeyZRKGXHCCGGFLIV-UHFFFAOYSA-N
XLogP2.66
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride (CID 6602645) is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride is COCCn1nnnc1C(CC(C)C)N1CCN(c2cccc(OC)c2)CC1.Cl.
What is the InChIKey of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is ZRKGXHCCGGFLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2.ClH/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4;/h5-7,15-16,19H,8-14H2,1-4H3;1H.
What are the key properties of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 424.98 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 6602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).