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

C23H30Cl2N6O2 — CID 6603328

IUPAC1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCOc1ccc(CCn2nnnc2C(c2ccc(Cl)cc2)N2CCN(C)CC2)cc1OC.Cl
InChIInChI=1S/C23H29ClN6O2.ClH/c1-28-12-14-29(15-13-28)22(18-5-7-19(24)8-6-18)23-25-26-27-30(23)11-10-17-4-9-20(31-2)21(16-17)32-3;/h4-9,16,22H,10-15H2,1-3H3;1H
InChIKeyDJWIATKMDFALSJ-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.35
Rot. Bonds8

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

1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (PubChem CID 6603328) has the molecular formula C23H30Cl2N6O2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
PubChem CID6603328
Molecular FormulaC23H30Cl2N6O2
Molecular Weight493.44 g/mol
Exact Mass492.18
IUPAC Name1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCOc1ccc(CCn2nnnc2C(c2ccc(Cl)cc2)N2CCN(C)CC2)cc1OC.Cl
InChIInChI=1S/C23H29ClN6O2.ClH/c1-28-12-14-29(15-13-28)22(18-5-7-19(24)8-6-18)23-25-26-27-30(23)11-10-17-4-9-20(31-2)21(16-17)32-3;/h4-9,16,22H,10-15H2,1-3H3;1H
InChIKeyDJWIATKMDFALSJ-UHFFFAOYSA-N
XLogP3.35
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-(2-chloro-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 651379
1-{(2-Chloro-phenyl)-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-methyl}-piperidine-4-carboxylic acid amide
CID 3210027
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-{(2-Chloro-phenyl)-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-methyl}-4-methyl-piperazine
CID 6602644
1-Cyclopentyl-4-{[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazine
CID 6602647
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-4-ethyl-piperazine
CID 6602654
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 6603025
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-methyl-piperazine
CID 6603054

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (CID 6603328) is 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is COc1ccc(CCn2nnnc2C(c2ccc(Cl)cc2)N2CCN(C)CC2)cc1OC.Cl.
What is the InChIKey of 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The InChIKey is DJWIATKMDFALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2.ClH/c1-28-12-14-29(15-13-28)22(18-5-7-19(24)8-6-18)23-25-26-27-30(23)11-10-17-4-9-20(31-2)21(16-17)32-3;/h4-9,16,22H,10-15H2,1-3H3;1H.
What are the key properties of 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride has a molecular weight of 493.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 6603328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).