(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C22H26N6O — CID 30937794

IUPAC(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26N6O/c1-16-4-8-20(9-5-16)28-21(23-24-25-28)15-26-10-12-27(13-11-26)22(29)19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3
InChIKeyXBOGBLFZAJDAGZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.55
Rot. Bonds4

About (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30937794) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30937794
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26N6O/c1-16-4-8-20(9-5-16)28-21(23-24-25-28)15-26-10-12-27(13-11-26)22(29)19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3
InChIKeyXBOGBLFZAJDAGZ-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 30938070
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
N,N-diethyl-4-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30937931
(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 37085029
1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961401
(Z)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 30858109
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 30938779
1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858106
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30937794) is (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is XBOGBLFZAJDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16-4-8-20(9-5-16)28-21(23-24-25-28)15-26-10-12-27(13-11-26)22(29)19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30937794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).