N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide

C22H27NO4 — CID 55594384

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(C)c2ccc3c(c2)OCCCO3)c1C
InChIInChI=1S/C22H27NO4/c1-15-6-4-7-19(16(15)2)27-13-10-22(24)23-17(3)18-8-9-20-21(14-18)26-12-5-11-25-20/h4,6-9,14,17H,5,10-13H2,1-3H3,(H,23,24)
InChIKeyJSMKEDRNKNROBX-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.11
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide (PubChem CID 55594384) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide
PubChem CID55594384
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(C)c2ccc3c(c2)OCCCO3)c1C
InChIInChI=1S/C22H27NO4/c1-15-6-4-7-19(16(15)2)27-13-10-22(24)23-17(3)18-8-9-20-21(14-18)26-12-5-11-25-20/h4,6-9,14,17H,5,10-13H2,1-3H3,(H,23,24)
InChIKeyJSMKEDRNKNROBX-UHFFFAOYSA-N
XLogP4.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55923384
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide
CID 9258039
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dimethylphenoxy)propanamide
CID 133230427
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
3-(2,3-dimethylphenoxy)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]propanamide
CID 55711377
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide
CID 94345223
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,3-dimethylphenoxy)propanamide
CID 39821311
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2,5-dimethylphenoxy)propanamide
CID 7669743
2-[3-(2,3-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084679
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide (CID 55594384) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide is Cc1cccc(OCCC(=O)NC(C)c2ccc3c(c2)OCCCO3)c1C.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide?
The InChIKey is JSMKEDRNKNROBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-6-4-7-19(16(15)2)27-13-10-22(24)23-17(3)18-8-9-20-21(14-18)26-12-5-11-25-20/h4,6-9,14,17H,5,10-13H2,1-3H3,(H,23,24).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide has a molecular weight of 369.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide is sourced from PubChem (CID 55594384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).