2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide

C22H29N3O — CID 16608497

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-13-19(2)15-21(14-18)23-22(26)17-25-10-6-9-24(11-12-25)16-20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9-12,16-17H2,1-2H3,(H,23,26)
InChIKeyPZGLFOFERAOBHJ-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.45
Rot. Bonds5

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide (PubChem CID 16608497) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
PubChem CID16608497
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-13-19(2)15-21(14-18)23-22(26)17-25-10-6-9-24(11-12-25)16-20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9-12,16-17H2,1-2H3,(H,23,26)
InChIKeyPZGLFOFERAOBHJ-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 16618248
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211
N-(3,5-dimethylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8720543
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide (CID 16608497) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is PZGLFOFERAOBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-18-13-19(2)15-21(14-18)23-22(26)17-25-10-6-9-24(11-12-25)16-20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9-12,16-17H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 351.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 16608497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).