1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine

C24H38N6O2 — CID 645920

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine
SMILESCOc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)c1OC
InChIInChI=1S/C24H38N6O2/c1-24(2,3)30-23(25-26-27-30)21(19-12-9-13-20(31-4)22(19)32-5)29-16-14-28(15-17-29)18-10-7-6-8-11-18/h9,12-13,18,21H,6-8,10-11,14-17H2,1-5H3
InChIKeyMAAFEGGFRHXHRR-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.48
Rot. Bonds6

About 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine

1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine (PubChem CID 645920) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine
PubChem CID645920
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine
SMILESCOc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)c1OC
InChIInChI=1S/C24H38N6O2/c1-24(2,3)30-23(25-26-27-30)21(19-12-9-13-20(31-4)22(19)32-5)29-16-14-28(15-17-29)18-10-7-6-8-11-18/h9,12-13,18,21H,6-8,10-11,14-17H2,1-5H3
InChIKeyMAAFEGGFRHXHRR-UHFFFAOYSA-N
XLogP3.48
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
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-methoxy-phenyl)-methyl]-azepane
CID 646332
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 654515
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195
1-[(2-Methoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-azepane
CID 3229264
2-{(2,5-Dimethoxy-phenyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-1,2,3,4-tetrahydro-isoquinoline
CID 6602592
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-Cyclopentyl-4-{[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazine
CID 6602647

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine (CID 645920) is 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine is COc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)c1OC.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine?
The InChIKey is MAAFEGGFRHXHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-24(2,3)30-23(25-26-27-30)21(19-12-9-13-20(31-4)22(19)32-5)29-16-14-28(15-17-29)18-10-7-6-8-11-18/h9,12-13,18,21H,6-8,10-11,14-17H2,1-5H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine?
1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine has a molecular weight of 442.61 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine is sourced from PubChem (CID 645920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).