[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

C18H26N3O6+ — CID 8904864

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25N3O6/c1-3-21(12-17(23)20-18(24)25-4-2)11-16(22)19-13-6-7-14-15(10-13)27-9-5-8-26-14/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyQCQOLHIFJRTDNX-UHFFFAOYSA-O
MW380.42 g/mol
LogP-0.04
Rot. Bonds7

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (PubChem CID 8904864) has the molecular formula C18H26N3O6+ and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
PubChem CID8904864
Molecular FormulaC18H26N3O6+
Molecular Weight380.42 g/mol
Exact Mass380.18
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25N3O6/c1-3-21(12-17(23)20-18(24)25-4-2)11-16(22)19-13-6-7-14-15(10-13)27-9-5-8-26-14/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyQCQOLHIFJRTDNX-UHFFFAOYSA-O
XLogP-0.04
TPSA107.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8799716
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905153
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium
CID 9030246
[2-(4-butylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905371
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338752
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8905347

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (CID 8904864) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is QCQOLHIFJRTDNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O6/c1-3-21(12-17(23)20-18(24)25-4-2)11-16(22)19-13-6-7-14-15(10-13)27-9-5-8-26-14/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,19,22)(H,20,23,24)/p+1.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 380.42 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8904864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).