N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide

C8H14N4O3 — CID 77066466

IUPACN'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide
SMILESNC(CC(=O)N1CCCNC(=O)C1)=NO
InChIInChI=1S/C8H14N4O3/c9-6(11-15)4-8(14)12-3-1-2-10-7(13)5-12/h15H,1-5H2,(H2,9,11)(H,10,13)
InChIKeyVCJGHVYRJKPNHL-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.53
Rot. Bonds2

About N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide

N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide (PubChem CID 77066466) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide
PubChem CID77066466
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC NameN'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide
SMILESNC(CC(=O)N1CCCNC(=O)C1)=NO
InChIInChI=1S/C8H14N4O3/c9-6(11-15)4-8(14)12-3-1-2-10-7(13)5-12/h15H,1-5H2,(H2,9,11)(H,10,13)
InChIKeyVCJGHVYRJKPNHL-UHFFFAOYSA-N
XLogP-1.53
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide?
The IUPAC name of N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide (CID 77066466) is N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide.
What is the SMILES notation for N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide?
The canonical SMILES for N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide is NC(CC(=O)N1CCCNC(=O)C1)=NO.
What is the InChIKey of N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide?
The InChIKey is VCJGHVYRJKPNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c9-6(11-15)4-8(14)12-3-1-2-10-7(13)5-12/h15H,1-5H2,(H2,9,11)(H,10,13).
What are the key properties of N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide?
N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide has a molecular weight of 214.22 g/mol, XLogP of -1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide is sourced from PubChem (CID 77066466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).