4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide

C12H16N4O2 — CID 113431459

IUPAC4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCCN(N)C2=O)cc1
InChIInChI=1S/C12H16N4O2/c13-11(17)10-4-2-9(3-5-10)8-15-6-1-7-16(14)12(15)18/h2-5H,1,6-8,14H2,(H2,13,17)
InChIKeyAJQFQMIVHOOJCM-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.29
Rot. Bonds3

About 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide

4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide (PubChem CID 113431459) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide
PubChem CID113431459
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCCN(N)C2=O)cc1
InChIInChI=1S/C12H16N4O2/c13-11(17)10-4-2-9(3-5-10)8-15-6-1-7-16(14)12(15)18/h2-5H,1,6-8,14H2,(H2,13,17)
InChIKeyAJQFQMIVHOOJCM-UHFFFAOYSA-N
XLogP0.29
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
CID 104601169
4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 113431445
4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362067
1-amino-3-[(2,3-dichlorophenyl)methyl]-1,3-diazinan-2-one
CID 107309589
1-amino-3-(1,2-thiazol-5-ylmethyl)-1,3-diazinan-2-one
CID 164655005
4-(1-benzyl-2-oxopiperidin-3-yl)oxybenzamide
CID 84590472
2-(3-amino-2-oxo-1,3-diazinan-1-yl)-N-(4-chlorophenyl)acetamide
CID 104601172
4-(pyrrol-1-ylmethyl)benzamide
CID 63371533
4-[(3-aminopiperidin-1-yl)methyl]benzamide
CID 61295537
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-N-phenylbenzamide
CID 50754409

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide?
The IUPAC name of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide (CID 113431459) is 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide.
What is the SMILES notation for 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide?
The canonical SMILES for 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide is NC(=O)c1ccc(CN2CCCN(N)C2=O)cc1.
What is the InChIKey of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide?
The InChIKey is AJQFQMIVHOOJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-11(17)10-4-2-9(3-5-10)8-15-6-1-7-16(14)12(15)18/h2-5H,1,6-8,14H2,(H2,13,17).
What are the key properties of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide?
4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide has a molecular weight of 248.29 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide is sourced from PubChem (CID 113431459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).