1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine

C21H26ClN7O — CID 3229238

IUPAC1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
SMILESCOCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C21H26ClN7O/c1-16-6-7-17(22)15-19(16)27-9-11-28(12-10-27)20(18-5-3-4-8-23-18)21-24-25-26-29(21)13-14-30-2/h3-8,15,20H,9-14H2,1-2H3
InChIKeyICDOKTYCUPJTPK-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.59
Rot. Bonds7

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

1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine (PubChem CID 3229238) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
PubChem CID3229238
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
SMILESCOCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C21H26ClN7O/c1-16-6-7-17(22)15-19(16)27-9-11-28(12-10-27)20(18-5-3-4-8-23-18)21-24-25-26-29(21)13-14-30-2/h3-8,15,20H,9-14H2,1-2H3
InChIKeyICDOKTYCUPJTPK-UHFFFAOYSA-N
XLogP2.59
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine (CID 3229238) is 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine is COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The InChIKey is ICDOKTYCUPJTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-16-6-7-17(22)15-19(16)27-9-11-28(12-10-27)20(18-5-3-4-8-23-18)21-24-25-26-29(21)13-14-30-2/h3-8,15,20H,9-14H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine has a molecular weight of 427.94 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine is sourced from PubChem (CID 3229238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).