(3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

C20H22N6O3 — CID 1242876

IUPAC(3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H22N6O3/c1-28-17-9-8-15(14-18(17)29-2)19(27)24-10-12-25(13-11-24)20-21-22-23-26(20)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3
InChIKeyRRHCFTWKGZEZCT-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.64
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (PubChem CID 1242876) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
PubChem CID1242876
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H22N6O3/c1-28-17-9-8-15(14-18(17)29-2)19(27)24-10-12-25(13-11-24)20-21-22-23-26(20)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3
InChIKeyRRHCFTWKGZEZCT-UHFFFAOYSA-N
XLogP1.64
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 665789
N-cyano-4-(3,4-dimethoxybenzoyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 44455277
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
4-butoxy-3-methoxy-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide
CID 8035452
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 25162346
N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3,4-dimethoxybenzamide
CID 162670839
2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
CID 3231808
N-{[1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
CID 16799177
N-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)benzo[d][1,3]dioxole-5-carboxamide
CID 18565724
4-[5-(4-formyl-2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 974757
3,4,5-trimethoxy-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide
CID 7967921

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (CID 1242876) is (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is RRHCFTWKGZEZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-28-17-9-8-15(14-18(17)29-2)19(27)24-10-12-25(13-11-24)20-21-22-23-26(20)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 394.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 1242876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).