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

C25H32Cl2N6O2 — CID 6603187

IUPAC1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1.Cl
InChIInChI=1S/C25H31ClN6O2.ClH/c1-4-12-30-14-16-31(17-15-30)24(20-6-8-21(26)9-7-20)25-27-28-29-32(25)13-11-19-5-10-22(33-2)23(18-19)34-3;/h4-10,18,24H,1,11-17H2,2-3H3;1H
InChIKeyQANQSGRWFMOGLL-UHFFFAOYSA-N
MW519.48 g/mol
LogP3.90
Rot. Bonds10

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

1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride (PubChem CID 6603187) has the molecular formula C25H32Cl2N6O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride
PubChem CID6603187
Molecular FormulaC25H32Cl2N6O2
Molecular Weight519.48 g/mol
Exact Mass518.20
IUPAC Name1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1.Cl
InChIInChI=1S/C25H31ClN6O2.ClH/c1-4-12-30-14-16-31(17-15-30)24(20-6-8-21(26)9-7-20)25-27-28-29-32(25)13-11-19-5-10-22(33-2)23(18-19)34-3;/h4-10,18,24H,1,11-17H2,2-3H3;1H
InChIKeyQANQSGRWFMOGLL-UHFFFAOYSA-N
XLogP3.90
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enylpiperazine;hydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride (CID 6603187) is 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride is C=CCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1.Cl.
What is the InChIKey of 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride?
The InChIKey is QANQSGRWFMOGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2.ClH/c1-4-12-30-14-16-31(17-15-30)24(20-6-8-21(26)9-7-20)25-27-28-29-32(25)13-11-19-5-10-22(33-2)23(18-19)34-3;/h4-10,18,24H,1,11-17H2,2-3H3;1H.
What are the key properties of 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride?
1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride has a molecular weight of 519.48 g/mol, XLogP of 3.90, 10 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-prop-2-enylpiperazine;hydrochloride is sourced from PubChem (CID 6603187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).