2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C26H33N3O5 — CID 132773309

IUPAC2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)C(c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C26H33N3O5/c1-18(2)34-22-8-5-20(6-9-22)23-16-28(19(3)30)11-12-29(23)17-26(31)27-21-7-10-24-25(15-21)33-14-4-13-32-24/h5-10,15,18,23H,4,11-14,16-17H2,1-3H3,(H,27,31)
InChIKeyBFGWGRJBJLOYRO-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.48
Rot. Bonds6

About 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 132773309) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID132773309
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)C(c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C26H33N3O5/c1-18(2)34-22-8-5-20(6-9-22)23-16-28(19(3)30)11-12-29(23)17-26(31)27-21-7-10-24-25(15-21)33-14-4-13-32-24/h5-10,15,18,23H,4,11-14,16-17H2,1-3H3,(H,27,31)
InChIKeyBFGWGRJBJLOYRO-UHFFFAOYSA-N
XLogP3.48
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 124995772
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
CID 108955901
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17495586
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9444519
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120757864
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434649
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 132773309) is 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)C(c2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is BFGWGRJBJLOYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-18(2)34-22-8-5-20(6-9-22)23-16-28(19(3)30)11-12-29(23)17-26(31)27-21-7-10-24-25(15-21)33-14-4-13-32-24/h5-10,15,18,23H,4,11-14,16-17H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 467.57 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 132773309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).