3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide

C21H24N6O2 — CID 71456812

IUPAC3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C21H24N6O2/c1-24(2)20(28)17-7-5-6-16(14-17)15-25-10-12-26(13-11-25)21(29)27-19-9-4-3-8-18(19)22-23-27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyMYVWXEIZEIKNOS-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.92
Rot. Bonds3

About 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide

3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 71456812) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID71456812
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C21H24N6O2/c1-24(2)20(28)17-7-5-6-16(14-17)15-25-10-12-26(13-11-25)21(29)27-19-9-4-3-8-18(19)22-23-27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyMYVWXEIZEIKNOS-UHFFFAOYSA-N
XLogP1.92
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide (CID 71456812) is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1.
What is the InChIKey of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is MYVWXEIZEIKNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-24(2)20(28)17-7-5-6-16(14-17)15-25-10-12-26(13-11-25)21(29)27-19-9-4-3-8-18(19)22-23-27/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 392.46 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 71456812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).