1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride

C23H31ClN6O2 — CID 6603054

IUPAC1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride
SMILESCOc1ccc(CCn2nnnc2C(c2ccccc2)N2CCN(C)CC2)cc1OC.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-27-13-15-28(16-14-27)22(19-7-5-4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3;/h4-10,17,22H,11-16H2,1-3H3;1H
InChIKeyGHMPPIGXWXLQDP-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.69
Rot. Bonds8

About 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride

1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride (PubChem CID 6603054) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride
PubChem CID6603054
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride
SMILESCOc1ccc(CCn2nnnc2C(c2ccccc2)N2CCN(C)CC2)cc1OC.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-27-13-15-28(16-14-27)22(19-7-5-4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3;/h4-10,17,22H,11-16H2,1-3H3;1H
InChIKeyGHMPPIGXWXLQDP-UHFFFAOYSA-N
XLogP2.69
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-ylmethyl]-1,2,3,4-tetrahydro-isoquinoline
CID 9549627
1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-((1-benzyl-1H-tetrazol-5-yl)(3-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44160009
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378
5-(4-methoxyphenyl)-1-(2-phenylethyl)-1H-tetrazole
CID 892565
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride (CID 6603054) is 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride is COc1ccc(CCn2nnnc2C(c2ccccc2)N2CCN(C)CC2)cc1OC.Cl.
What is the InChIKey of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride?
The InChIKey is GHMPPIGXWXLQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.ClH/c1-27-13-15-28(16-14-27)22(19-7-5-4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3;/h4-10,17,22H,11-16H2,1-3H3;1H.
What are the key properties of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride?
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 6603054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).