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

C13H20N4O2 — CID 116516268

IUPACN-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide
SMILESCOCC/N=C(\NN)N1CCCOc2ccccc21
InChIInChI=1S/C13H20N4O2/c1-18-10-7-15-13(16-14)17-8-4-9-19-12-6-3-2-5-11(12)17/h2-3,5-6H,4,7-10,14H2,1H3,(H,15,16)
InChIKeyXVHJHMAWWZKEQV-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.74
Rot. Bonds3

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

N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide (PubChem CID 116516268) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide
PubChem CID116516268
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide
SMILESCOCC/N=C(\NN)N1CCCOc2ccccc21
InChIInChI=1S/C13H20N4O2/c1-18-10-7-15-13(16-14)17-8-4-9-19-12-6-3-2-5-11(12)17/h2-3,5-6H,4,7-10,14H2,1H3,(H,15,16)
InChIKeyXVHJHMAWWZKEQV-UHFFFAOYSA-N
XLogP0.74
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 53016747
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-methoxy-3-methylbutan-1-amine
CID 116501869
N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide
CID 62543345
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-methoxypropan-2-ol
CID 112706609
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-ethyl-3-methoxypropan-1-amine
CID 103227201
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106992213
N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 116515128
(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
CID 112645715

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide?
The IUPAC name of N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide (CID 116516268) is N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide.
What is the SMILES notation for N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide?
The canonical SMILES for N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide is COCC/N=C(\NN)N1CCCOc2ccccc21.
What is the InChIKey of N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide?
The InChIKey is XVHJHMAWWZKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-18-10-7-15-13(16-14)17-8-4-9-19-12-6-3-2-5-11(12)17/h2-3,5-6H,4,7-10,14H2,1H3,(H,15,16).
What are the key properties of N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide?
N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide has a molecular weight of 264.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide is sourced from PubChem (CID 116516268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).