[2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium

C22H36N3O4+ — CID 8768881

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium
SMILESCC(C)[C@@H](NC(=O)C[NH+](C)CC(=O)NC(C)(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H35N3O4/c1-15(2)21(16-8-9-17-18(12-16)29-11-7-10-28-17)23-19(26)13-25(6)14-20(27)24-22(3,4)5/h8-9,12,15,21H,7,10-11,13-14H2,1-6H3,(H,23,26)(H,24,27)/p+1/t21-/m1/s1
InChIKeyNPRNZOIQAHMMRZ-OAQYLSRUSA-O
MW406.55 g/mol
LogP1.09
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8768881) has the molecular formula C22H36N3O4+ and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium
PubChem CID8768881
Molecular FormulaC22H36N3O4+
Molecular Weight406.55 g/mol
Exact Mass406.27
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium
SMILESCC(C)[C@@H](NC(=O)C[NH+](C)CC(=O)NC(C)(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H35N3O4/c1-15(2)21(16-8-9-17-18(12-16)29-11-7-10-28-17)23-19(26)13-25(6)14-20(27)24-22(3,4)5/h8-9,12,15,21H,7,10-11,13-14H2,1-6H3,(H,23,26)(H,24,27)/p+1/t21-/m1/s1
InChIKeyNPRNZOIQAHMMRZ-OAQYLSRUSA-O
XLogP1.09
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate
CID 167870606
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 9198974
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772715
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637382
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637387

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium (CID 8768881) is [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium is CC(C)[C@@H](NC(=O)C[NH+](C)CC(=O)NC(C)(C)C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is NPRNZOIQAHMMRZ-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H35N3O4/c1-15(2)21(16-8-9-17-18(12-16)29-11-7-10-28-17)23-19(26)13-25(6)14-20(27)24-22(3,4)5/h8-9,12,15,21H,7,10-11,13-14H2,1-6H3,(H,23,26)(H,24,27)/p+1/t21-/m1/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 406.55 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8768881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).