N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C12H14N2O5 — CID 112550534

IUPACN-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESNC(=O)CONC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H14N2O5/c13-11(15)7-19-14-12(16)8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6H,1,4-5,7H2,(H2,13,15)(H,14,16)
InChIKeyDFLVKONPEMMUOB-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.01
Rot. Bonds4

About N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 112550534) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID112550534
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC NameN-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESNC(=O)CONC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H14N2O5/c13-11(15)7-19-14-12(16)8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6H,1,4-5,7H2,(H2,13,15)(H,14,16)
InChIKeyDFLVKONPEMMUOB-UHFFFAOYSA-N
XLogP-0.01
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29482335
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
CID 103957842
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491201
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 112550534) is N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is NC(=O)CONC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is DFLVKONPEMMUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-11(15)7-19-14-12(16)8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6H,1,4-5,7H2,(H2,13,15)(H,14,16).
What are the key properties of N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 266.25 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 112550534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).