1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine

C24H32N6 — CID 53300956

IUPAC1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H32N6/c1-4-5-14-30-24(25-26-27-30)23(21-11-7-6-8-12-21)29-17-15-28(16-18-29)22-13-9-10-19(2)20(22)3/h6-13,23H,4-5,14-18H2,1-3H3
InChIKeyHEAODOGXMMJDBG-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.00
Rot. Bonds7

About 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine

1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine (PubChem CID 53300956) has the molecular formula C24H32N6 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
PubChem CID53300956
Molecular FormulaC24H32N6
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H32N6/c1-4-5-14-30-24(25-26-27-30)23(21-11-7-6-8-12-21)29-17-15-28(16-18-29)22-13-9-10-19(2)20(22)3/h6-13,23H,4-5,14-18H2,1-3H3
InChIKeyHEAODOGXMMJDBG-UHFFFAOYSA-N
XLogP4.00
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-((1-benzyl-1H-tetrazol-5-yl)(4-(4-methylpiperazin-1-yl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159636
1-[[1-(3-Methylbutyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448648
(4-{(4-Cyclohexyl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 646036
3-{[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 646213
1-(2,3-Dimethyl-phenyl)-4-{phenyl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 647989
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
3-{[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 649376
4-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
CID 650290
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methyl]-benzonitrile
CID 651969
1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methyl-propyl]-2,3-dihydro-1H-indole
CID 652993
1-(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-4-phenyl-piperazine
CID 653777
1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methyl-propyl]-2-methyl-2,3-dihydro-1H-indole
CID 654995

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine (CID 53300956) is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine is CCCCn1nnnc1C(c1ccccc1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine?
The InChIKey is HEAODOGXMMJDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6/c1-4-5-14-30-24(25-26-27-30)23(21-11-7-6-8-12-21)29-17-15-28(16-18-29)22-13-9-10-19(2)20(22)3/h6-13,23H,4-5,14-18H2,1-3H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine?
1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine has a molecular weight of 404.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine is sourced from PubChem (CID 53300956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).