2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid

C13H20N6O4 — CID 67269414

IUPAC2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
SMILESCC(=O)N1CCN(c2ccc(N=C(N)N)cc2)CC1.O=[N+]([O-])O
InChIInChI=1S/C13H19N5O.HNO3/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15;2-1(3)4/h2-5H,6-9H2,1H3,(H4,14,15,16);(H,2,3,4)
InChIKeyKKMPVKFXYUTFTK-UHFFFAOYSA-N
MW324.34 g/mol
LogP-0.09
Rot. Bonds2

About 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid

2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid (PubChem CID 67269414) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
PubChem CID67269414
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
SMILESCC(=O)N1CCN(c2ccc(N=C(N)N)cc2)CC1.O=[N+]([O-])O
InChIInChI=1S/C13H19N5O.HNO3/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15;2-1(3)4/h2-5H,6-9H2,1H3,(H4,14,15,16);(H,2,3,4)
InChIKeyKKMPVKFXYUTFTK-UHFFFAOYSA-N
XLogP-0.09
TPSA151.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
CID 169353091
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
CID 68687226
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
[4-(4-acetylpiperazin-1-yl)phenyl] thiohypochlorite
CID 143497472
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid
CID 126535065
1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
CID 168601488
1-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanone
CID 155455617
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid (CID 67269414) is 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid is CC(=O)N1CCN(c2ccc(N=C(N)N)cc2)CC1.O=[N+]([O-])O.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid?
The InChIKey is KKMPVKFXYUTFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O.HNO3/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15;2-1(3)4/h2-5H,6-9H2,1H3,(H4,14,15,16);(H,2,3,4).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid?
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid has a molecular weight of 324.34 g/mol, XLogP of -0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid is sourced from PubChem (CID 67269414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).