2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C21H25NO3 — CID 30790386

IUPAC2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCCCCc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-5-16-6-8-17(9-7-16)14-21(23)22-18-10-11-19-20(15-18)25-13-4-12-24-19/h6-11,15H,2-5,12-14H2,1H3,(H,22,23)
InChIKeyRHWVGIHJGLQTCB-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.37
Rot. Bonds6

About 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 30790386) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID30790386
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCCCCc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-5-16-6-8-17(9-7-16)14-21(23)22-18-10-11-19-20(15-18)25-13-4-12-24-19/h6-11,15H,2-5,12-14H2,1H3,(H,22,23)
InChIKeyRHWVGIHJGLQTCB-UHFFFAOYSA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454332
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 30790386) is 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is CCCCc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is RHWVGIHJGLQTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-3-5-16-6-8-17(9-7-16)14-21(23)22-18-10-11-19-20(15-18)25-13-4-12-24-19/h6-11,15H,2-5,12-14H2,1H3,(H,22,23).
What are the key properties of 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 339.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 30790386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).