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

C20H29Cl2N3O2 — CID 55642380

IUPAC2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H29Cl2N3O2/c1-3-24(4-2)20(27)15-23-10-5-11-25(13-12-23)19(26)9-7-16-6-8-17(21)14-18(16)22/h6,8,14H,3-5,7,9-13,15H2,1-2H3
InChIKeyQZFKMKRUMDDBFQ-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.33
Rot. Bonds7

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

2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 55642380) has the molecular formula C20H29Cl2N3O2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID55642380
Molecular FormulaC20H29Cl2N3O2
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H29Cl2N3O2/c1-3-24(4-2)20(27)15-23-10-5-11-25(13-12-23)19(26)9-7-16-6-8-17(21)14-18(16)22/h6,8,14H,3-5,7,9-13,15H2,1-2H3
InChIKeyQZFKMKRUMDDBFQ-UHFFFAOYSA-N
XLogP3.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55550381
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 120564514
N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55634289
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642249
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
2-[4-[2-(2,4-dichlorophenyl)acetyl]piperazin-1-yl]acetic acid
CID 43521392
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
2,4-dichloro-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46472867
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123683

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 55642380) is 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is QZFKMKRUMDDBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O2/c1-3-24(4-2)20(27)15-23-10-5-11-25(13-12-23)19(26)9-7-16-6-8-17(21)14-18(16)22/h6,8,14H,3-5,7,9-13,15H2,1-2H3.
What are the key properties of 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 414.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 55642380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).