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

C9H18N4O — CID 65364038

IUPAC3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide
SMILESCCC/N=C(\N)N1CCCNC(=O)C1
InChIInChI=1S/C9H18N4O/c1-2-4-12-9(10)13-6-3-5-11-8(14)7-13/h2-7H2,1H3,(H2,10,12)(H,11,14)
InChIKeyWRNDFMUPKGZAFY-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.47
Rot. Bonds2

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

3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide (PubChem CID 65364038) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide.

Molecular Properties

Compound Name3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide
PubChem CID65364038
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide
SMILESCCC/N=C(\N)N1CCCNC(=O)C1
InChIInChI=1S/C9H18N4O/c1-2-4-12-9(10)13-6-3-5-11-8(14)7-13/h2-7H2,1H3,(H2,10,12)(H,11,14)
InChIKeyWRNDFMUPKGZAFY-UHFFFAOYSA-N
XLogP-0.47
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.47
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 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide?
The IUPAC name of 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide (CID 65364038) is 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide.
What is the SMILES notation for 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide?
The canonical SMILES for 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide is CCC/N=C(\N)N1CCCNC(=O)C1.
What is the InChIKey of 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide?
The InChIKey is WRNDFMUPKGZAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-2-4-12-9(10)13-6-3-5-11-8(14)7-13/h2-7H2,1H3,(H2,10,12)(H,11,14).
What are the key properties of 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide?
3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide has a molecular weight of 198.27 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide is sourced from PubChem (CID 65364038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).