3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide

C12H17N3O3 — CID 77025813

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNc1ccc2c(c1)OCCCO2)=NO
InChIInChI=1S/C12H17N3O3/c13-12(15-16)4-5-14-9-2-3-10-11(8-9)18-7-1-6-17-10/h2-3,8,14,16H,1,4-7H2,(H2,13,15)
InChIKeyXXBBSSUOAWUOLS-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.40
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide (PubChem CID 77025813) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide
PubChem CID77025813
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNc1ccc2c(c1)OCCCO2)=NO
InChIInChI=1S/C12H17N3O3/c13-12(15-16)4-5-14-9-2-3-10-11(8-9)18-7-1-6-17-10/h2-3,8,14,16H,1,4-7H2,(H2,13,15)
InChIKeyXXBBSSUOAWUOLS-UHFFFAOYSA-N
XLogP1.40
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide
CID 77026066
N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60680266
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925440

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide (CID 77025813) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide is NC(CCNc1ccc2c(c1)OCCCO2)=NO.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide?
The InChIKey is XXBBSSUOAWUOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-12(15-16)4-5-14-9-2-3-10-11(8-9)18-7-1-6-17-10/h2-3,8,14,16H,1,4-7H2,(H2,13,15).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide has a molecular weight of 251.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 77025813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).