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

C19H31ClN6O2 — CID 6603451

IUPAC1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
SMILESCCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIInChI=1S/C19H30N6O2.ClH/c1-4-6-18(19-20-21-22-25(19)13-14-26-2)24-11-9-23(10-12-24)16-7-5-8-17(15-16)27-3;/h5,7-8,15,18H,4,6,9-14H2,1-3H3;1H
InChIKeyBEHAFCLCRAXFCC-UHFFFAOYSA-N
MW410.95 g/mol
LogP2.41
Rot. Bonds9

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

1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride (PubChem CID 6603451) has the molecular formula C19H31ClN6O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
PubChem CID6603451
Molecular FormulaC19H31ClN6O2
Molecular Weight410.95 g/mol
Exact Mass410.22
IUPAC Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
SMILESCCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIInChI=1S/C19H30N6O2.ClH/c1-4-6-18(19-20-21-22-25(19)13-14-26-2)24-11-9-23(10-12-24)16-7-5-8-17(15-16)27-3;/h5,7-8,15,18H,4,6,9-14H2,1-3H3;1H
InChIKeyBEHAFCLCRAXFCC-UHFFFAOYSA-N
XLogP2.41
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.41
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]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride (CID 6603451) is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride is CCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1.Cl.
What is the InChIKey of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is BEHAFCLCRAXFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2.ClH/c1-4-6-18(19-20-21-22-25(19)13-14-26-2)24-11-9-23(10-12-24)16-7-5-8-17(15-16)27-3;/h5,7-8,15,18H,4,6,9-14H2,1-3H3;1H.
What are the key properties of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 2.41, 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]butyl]-4-(3-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 6603451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).