N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C24H31NO5 — CID 46649834

IUPACN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCOc1ccc(C(NC(=O)Cc2ccc3c(c2)OCCO3)C(C)C)cc1OCC
InChIInChI=1S/C24H31NO5/c1-5-27-19-10-8-18(15-22(19)28-6-2)24(16(3)4)25-23(26)14-17-7-9-20-21(13-17)30-12-11-29-20/h7-10,13,15-16,24H,5-6,11-12,14H2,1-4H3,(H,25,26)
InChIKeyLLWCDFNWIXOKRL-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.31
Rot. Bonds9

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 46649834) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID46649834
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCOc1ccc(C(NC(=O)Cc2ccc3c(c2)OCCO3)C(C)C)cc1OCC
InChIInChI=1S/C24H31NO5/c1-5-27-19-10-8-18(15-22(19)28-6-2)24(16(3)4)25-23(26)14-17-7-9-20-21(13-17)30-12-11-29-20/h7-10,13,15-16,24H,5-6,11-12,14H2,1-4H3,(H,25,26)
InChIKeyLLWCDFNWIXOKRL-UHFFFAOYSA-N
XLogP4.31
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 46649897
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 9258009
2-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 60616411
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 55575692
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 51262699
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46649908
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 9258214
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 18198354
2-(3-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9013167

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 46649834) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCOc1ccc(C(NC(=O)Cc2ccc3c(c2)OCCO3)C(C)C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is LLWCDFNWIXOKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-5-27-19-10-8-18(15-22(19)28-6-2)24(16(3)4)25-23(26)14-17-7-9-20-21(13-17)30-12-11-29-20/h7-10,13,15-16,24H,5-6,11-12,14H2,1-4H3,(H,25,26).
What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 413.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 46649834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).