2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide

C20H31N3O2 — CID 136576533

IUPAC2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H31N3O2/c1-5-22(6-2)19(24)15-21-10-7-11-23(13-12-21)20(25)18-9-8-16(3)17(4)14-18/h8-9,14H,5-7,10-13,15H2,1-4H3
InChIKeyCHIYTVZFACYVPZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 136576533) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID136576533
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H31N3O2/c1-5-22(6-2)19(24)15-21-10-7-11-23(13-12-21)20(25)18-9-8-16(3)17(4)14-18/h8-9,14H,5-7,10-13,15H2,1-4H3
InChIKeyCHIYTVZFACYVPZ-UHFFFAOYSA-N
XLogP2.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603028
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
CID 55631894
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
2-[4-[4-(dimethylsulfamoyl)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 24533336
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 78863289
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
N,N-diethyl-2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55829907
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 136576533) is 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is CHIYTVZFACYVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-22(6-2)19(24)15-21-10-7-11-23(13-12-21)20(25)18-9-8-16(3)17(4)14-18/h8-9,14H,5-7,10-13,15H2,1-4H3.
What are the key properties of 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 345.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 136576533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).