4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

C21H24ClN7O3 — CID 29340213

IUPAC4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)c(OC)c1
InChIInChI=1S/C21H24ClN7O3/c1-31-17-7-8-18(19(13-17)32-2)23-21(30)28-11-9-27(10-12-28)14-20-24-25-26-29(20)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3,(H,23,30)
InChIKeyKWOZIDICJKGTGG-UHFFFAOYSA-N
MW457.92 g/mol
LogP2.68
Rot. Bonds6

About 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 29340213) has the molecular formula C21H24ClN7O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
PubChem CID29340213
Molecular FormulaC21H24ClN7O3
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)c(OC)c1
InChIInChI=1S/C21H24ClN7O3/c1-31-17-7-8-18(19(13-17)32-2)23-21(30)28-11-9-27(10-12-28)14-20-24-25-26-29(20)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3,(H,23,30)
InChIKeyKWOZIDICJKGTGG-UHFFFAOYSA-N
XLogP2.68
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (CID 29340213) is 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)c(OC)c1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is KWOZIDICJKGTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3/c1-31-17-7-8-18(19(13-17)32-2)23-21(30)28-11-9-27(10-12-28)14-20-24-25-26-29(20)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3,(H,23,30).
What are the key properties of 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 29340213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).