2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

C23H35N3O4 — CID 55642249

IUPAC2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCN(CC(=O)N(CC)CC)CC2)cc1
InChIInChI=1S/C23H35N3O4/c1-4-25(5-2)23(29)18-24-14-7-15-26(17-16-24)22(28)13-12-21(27)19-8-10-20(11-9-19)30-6-3/h8-11H,4-7,12-18H2,1-3H3
InChIKeyDEWLUQYHCBLVBW-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.45
Rot. Bonds10

About 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 55642249) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID55642249
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCN(CC(=O)N(CC)CC)CC2)cc1
InChIInChI=1S/C23H35N3O4/c1-4-25(5-2)23(29)18-24-14-7-15-26(17-16-24)22(28)13-12-21(27)19-8-10-20(11-9-19)30-6-3/h8-11H,4-7,12-18H2,1-3H3
InChIKeyDEWLUQYHCBLVBW-UHFFFAOYSA-N
XLogP2.45
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 120564514
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55550381
methyl 1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 4800489
2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603367
2-(4-ethoxyphenyl)-1-[4-[2-(4-ethylphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 110366779
2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 46472970
2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642380

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 55642249) is 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCOc1ccc(C(=O)CCC(=O)N2CCCN(CC(=O)N(CC)CC)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is DEWLUQYHCBLVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-25(5-2)23(29)18-24-14-7-15-26(17-16-24)22(28)13-12-21(27)19-8-10-20(11-9-19)30-6-3/h8-11H,4-7,12-18H2,1-3H3.
What are the key properties of 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 417.55 g/mol, XLogP of 2.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 55642249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).