[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium

C21H28N5O2+ — CID 7242552

IUPAC[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium
SMILESCOc1ccc(CCn2nnnc2[C@H](c2ccc(C)cc2)[NH+](C)C)cc1OC
InChIInChI=1S/C21H27N5O2/c1-15-6-9-17(10-7-15)20(25(2)3)21-22-23-24-26(21)13-12-16-8-11-18(27-4)19(14-16)28-5/h6-11,14,20H,12-13H2,1-5H3/p+1/t20-/m0/s1
InChIKeyRRCLHCCQAMNNRT-FQEVSTJZSA-O
MW382.49 g/mol
LogP1.48
Rot. Bonds8

About [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium

[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium (PubChem CID 7242552) has the molecular formula C21H28N5O2+ and a molecular weight of 382.49 g/mol. Its IUPAC name is [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium
PubChem CID7242552
Molecular FormulaC21H28N5O2+
Molecular Weight382.49 g/mol
Exact Mass382.22
IUPAC Name[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium
SMILESCOc1ccc(CCn2nnnc2[C@H](c2ccc(C)cc2)[NH+](C)C)cc1OC
InChIInChI=1S/C21H27N5O2/c1-15-6-9-17(10-7-15)20(25(2)3)21-22-23-24-26(21)13-12-16-8-11-18(27-4)19(14-16)28-5/h6-11,14,20H,12-13H2,1-5H3/p+1/t20-/m0/s1
InChIKeyRRCLHCCQAMNNRT-FQEVSTJZSA-O
XLogP1.48
TPSA66.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7397481
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 3210562
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 23969575
1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210591
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 3210590
1-cyclopentyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-fluorophenyl)methyl]piperazine
CID 3210602
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 1433706
1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
CID 3210595
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-pyrrolidin-1-yltetrazole
CID 136561091

Frequently Asked Questions

What is the IUPAC name of [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium?
The IUPAC name of [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium (CID 7242552) is [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium.
What is the SMILES notation for [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium?
The canonical SMILES for [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium is COc1ccc(CCn2nnnc2[C@H](c2ccc(C)cc2)[NH+](C)C)cc1OC.
What is the InChIKey of [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium?
The InChIKey is RRCLHCCQAMNNRT-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H27N5O2/c1-15-6-9-17(10-7-15)20(25(2)3)21-22-23-24-26(21)13-12-16-8-11-18(27-4)19(14-16)28-5/h6-11,14,20H,12-13H2,1-5H3/p+1/t20-/m0/s1.
What are the key properties of [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium?
[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium has a molecular weight of 382.49 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium is sourced from PubChem (CID 7242552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).