N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide

C14H19N3O4 — CID 76925440

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCCCO2)C(N)=NO
InChIInChI=1S/C14H19N3O4/c1-2-10(13(15)17-19)14(18)16-9-4-5-11-12(8-9)21-7-3-6-20-11/h4-5,8,10,19H,2-3,6-7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyMATNGHSYDVEQFP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.56
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76925440) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76925440
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCCCO2)C(N)=NO
InChIInChI=1S/C14H19N3O4/c1-2-10(13(15)17-19)14(18)16-9-4-5-11-12(8-9)21-7-3-6-20-11/h4-5,8,10,19H,2-3,6-7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyMATNGHSYDVEQFP-UHFFFAOYSA-N
XLogP1.56
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide
CID 77026066
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxypentanamide
CID 81086085
N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 107806503
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76925440) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)Nc1ccc2c(c1)OCCCO2)C(N)=NO.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is MATNGHSYDVEQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-10(13(15)17-19)14(18)16-9-4-5-11-12(8-9)21-7-3-6-20-11/h4-5,8,10,19H,2-3,6-7H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 293.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76925440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).