1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine

C20H31ClN6O — CID 3209248

IUPAC1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCOCCn1nnnc1C(CC(C)C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H31ClN6O/c1-15(2)13-19(20-22-23-24-27(20)11-12-28-4)26-9-7-25(8-10-26)18-14-17(21)6-5-16(18)3/h5-6,14-15,19H,7-13H2,1-4H3
InChIKeyKUANIWDAXIUJFE-UHFFFAOYSA-N
MW406.96 g/mol
LogP3.19
Rot. Bonds8

About 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (PubChem CID 3209248) has the molecular formula C20H31ClN6O and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
PubChem CID3209248
Molecular FormulaC20H31ClN6O
Molecular Weight406.96 g/mol
Exact Mass406.22
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCOCCn1nnnc1C(CC(C)C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H31ClN6O/c1-15(2)13-19(20-22-23-24-27(20)11-12-28-4)26-9-7-25(8-10-26)18-14-17(21)6-5-16(18)3/h5-6,14-15,19H,7-13H2,1-4H3
InChIKeyKUANIWDAXIUJFE-UHFFFAOYSA-N
XLogP3.19
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-Chloro-phenyl)-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 644852
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-2-methyl-propyl]-4-(3-chloro-phenyl)-piperazine
CID 646653
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
4-[[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 649837
1-(5-Chloro-2-methyl-phenyl)-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 649905
1-(3-Chloro-phenyl)-4-[1-(1-isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 651221
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-4-(5-chloro-2-methyl-phenyl)-piperazine
CID 655300
1-(5-Chloro-2-methyl-phenyl)-4-{[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-pyridin-2-yl-methyl}-piperazine
CID 3229238
1-(5-Chloro-2-methyl-phenyl)-4-{1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 6603099
(4-{(4-Benzyl-piperazin-1-yl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 648702
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-chloro-phenyl)-methyl]-1,2,3,4-tetrahydro-quinoline
CID 3193659
1-{1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-3-methyl-butyl}-4-phenyl-piperazine
CID 3209250

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (CID 3209248) is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is COCCn1nnnc1C(CC(C)C)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The InChIKey is KUANIWDAXIUJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN6O/c1-15(2)13-19(20-22-23-24-27(20)11-12-28-4)26-9-7-25(8-10-26)18-14-17(21)6-5-16(18)3/h5-6,14-15,19H,7-13H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine has a molecular weight of 406.96 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is sourced from PubChem (CID 3209248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).