N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide

C10H14N4O — CID 77054123

IUPACN'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
SMILESNN=C(N)N1CCOc2ccccc2C1
InChIInChI=1S/C10H14N4O/c11-10(13-12)14-5-6-15-9-4-2-1-3-8(9)7-14/h1-4H,5-7,12H2,(H2,11,13)
InChIKeyDMDIPYFXHBWVCX-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.07
Rot. Bonds

About N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide

N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide (PubChem CID 77054123) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide.

Molecular Properties

Compound NameN'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
PubChem CID77054123
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC NameN'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
SMILESNN=C(N)N1CCOc2ccccc2C1
InChIInChI=1S/C10H14N4O/c11-10(13-12)14-5-6-15-9-4-2-1-3-8(9)7-14/h1-4H,5-7,12H2,(H2,11,13)
InChIKeyDMDIPYFXHBWVCX-UHFFFAOYSA-N
XLogP0.07
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-propyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 55160028
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 116515128
(2-aminocyclopentyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 64824026
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
[(1R,3S)-3-aminocyclopentyl]-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 124515765
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277

Frequently Asked Questions

What is the IUPAC name of N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
The IUPAC name of N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide (CID 77054123) is N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide.
What is the SMILES notation for N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
The canonical SMILES for N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide is NN=C(N)N1CCOc2ccccc2C1.
What is the InChIKey of N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
The InChIKey is DMDIPYFXHBWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c11-10(13-12)14-5-6-15-9-4-2-1-3-8(9)7-14/h1-4H,5-7,12H2,(H2,11,13).
What are the key properties of N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide has a molecular weight of 206.25 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide is sourced from PubChem (CID 77054123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).