N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide

C7H14N4O — CID 65363988

IUPACN'-methyl-3-oxo-1,4-diazepane-1-carboximidamide
SMILESC/N=C(\N)N1CCCNC(=O)C1
InChIInChI=1S/C7H14N4O/c1-9-7(8)11-4-2-3-10-6(12)5-11/h2-5H2,1H3,(H2,8,9)(H,10,12)
InChIKeyOJZNFBWFIIONNB-UHFFFAOYSA-N
MW170.22 g/mol
LogP-1.25
Rot. Bonds

About N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide

N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide (PubChem CID 65363988) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-oxo-1,4-diazepane-1-carboximidamide
PubChem CID65363988
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC NameN'-methyl-3-oxo-1,4-diazepane-1-carboximidamide
SMILESC/N=C(\N)N1CCCNC(=O)C1
InChIInChI=1S/C7H14N4O/c1-9-7(8)11-4-2-3-10-6(12)5-11/h2-5H2,1H3,(H2,8,9)(H,10,12)
InChIKeyOJZNFBWFIIONNB-UHFFFAOYSA-N
XLogP-1.25
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
The IUPAC name of N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide (CID 65363988) is N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
The canonical SMILES for N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide is C/N=C(\N)N1CCCNC(=O)C1.
What is the InChIKey of N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
The InChIKey is OJZNFBWFIIONNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-9-7(8)11-4-2-3-10-6(12)5-11/h2-5H2,1H3,(H2,8,9)(H,10,12).
What are the key properties of N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide has a molecular weight of 170.22 g/mol, XLogP of -1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide is sourced from PubChem (CID 65363988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).