2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone

C22H33N7O — CID 45172808

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)Cn3nnnc3CN3CCCCCC3)C(C)C2)cc1
InChIInChI=1S/C22H33N7O/c1-18-7-9-20(10-8-18)27-13-14-28(19(2)15-27)22(30)17-29-21(23-24-25-29)16-26-11-5-3-4-6-12-26/h7-10,19H,3-6,11-17H2,1-2H3
InChIKeyYNEACFGGJDDTAO-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.09
Rot. Bonds5

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 45172808) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
PubChem CID45172808
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)Cn3nnnc3CN3CCCCCC3)C(C)C2)cc1
InChIInChI=1S/C22H33N7O/c1-18-7-9-20(10-8-18)27-13-14-28(19(2)15-27)22(30)17-29-21(23-24-25-29)16-26-11-5-3-4-6-12-26/h7-10,19H,3-6,11-17H2,1-2H3
InChIKeyYNEACFGGJDDTAO-UHFFFAOYSA-N
XLogP2.09
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone 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 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone (CID 45172808) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone is Cc1ccc(N2CCN(C(=O)Cn3nnnc3CN3CCCCCC3)C(C)C2)cc1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is YNEACFGGJDDTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-18-7-9-20(10-8-18)27-13-14-28(19(2)15-27)22(30)17-29-21(23-24-25-29)16-26-11-5-3-4-6-12-26/h7-10,19H,3-6,11-17H2,1-2H3.
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 411.55 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 45172808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).