4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline

C25H41N7 — CID 646036

IUPAC4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCCC(C)(C)n1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H41N7/c1-6-25(2,3)32-24(26-27-28-32)23(20-12-14-21(15-13-20)29(4)5)31-18-16-30(17-19-31)22-10-8-7-9-11-22/h12-15,22-23H,6-11,16-19H2,1-5H3
InChIKeyLDSCTISAKYOJLD-UHFFFAOYSA-N
MW439.65 g/mol
LogP3.92
Rot. Bonds7

About 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline

4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 646036) has the molecular formula C25H41N7 and a molecular weight of 439.65 g/mol. Its IUPAC name is 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
PubChem CID646036
Molecular FormulaC25H41N7
Molecular Weight439.65 g/mol
Exact Mass439.34
IUPAC Name4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCCC(C)(C)n1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H41N7/c1-6-25(2,3)32-24(26-27-28-32)23(20-12-14-21(15-13-20)29(4)5)31-18-16-30(17-19-31)22-10-8-7-9-11-22/h12-15,22-23H,6-11,16-19H2,1-5H3
InChIKeyLDSCTISAKYOJLD-UHFFFAOYSA-N
XLogP3.92
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline (CID 646036) is 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline is CCC(C)(C)n1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The InChIKey is LDSCTISAKYOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7/c1-6-25(2,3)32-24(26-27-28-32)23(20-12-14-21(15-13-20)29(4)5)31-18-16-30(17-19-31)22-10-8-7-9-11-22/h12-15,22-23H,6-11,16-19H2,1-5H3.
What are the key properties of 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 439.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 646036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).