1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine

C19H27ClN6 — CID 649196

IUPAC1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C19H27ClN6/c1-15-7-8-16(20)13-18(15)25-11-9-24(10-12-25)14-19-21-22-23-26(19)17-5-3-2-4-6-17/h7-8,13,17H,2-6,9-12,14H2,1H3
InChIKeyKKJLKEDWERCNBT-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.46
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine (PubChem CID 649196) has the molecular formula C19H27ClN6 and a molecular weight of 374.92 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine
PubChem CID649196
Molecular FormulaC19H27ClN6
Molecular Weight374.92 g/mol
Exact Mass374.20
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C19H27ClN6/c1-15-7-8-16(20)13-18(15)25-11-9-24(10-12-25)14-19-21-22-23-26(19)17-5-3-2-4-6-17/h7-8,13,17H,2-6,9-12,14H2,1H3
InChIKeyKKJLKEDWERCNBT-UHFFFAOYSA-N
XLogP3.46
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine (CID 649196) is 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine is Cc1ccc(Cl)cc1N1CCN(Cc2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine?
The InChIKey is KKJLKEDWERCNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6/c1-15-7-8-16(20)13-18(15)25-11-9-24(10-12-25)14-19-21-22-23-26(19)17-5-3-2-4-6-17/h7-8,13,17H,2-6,9-12,14H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine has a molecular weight of 374.92 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazine is sourced from PubChem (CID 649196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).