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

C13H19N5O — CID 45496564

IUPAC2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine
SMILESCC(=O)N1CCN(c2ccc(N=C(N)N)cc2)CC1
InChIInChI=1S/C13H19N5O/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15/h2-5H,6-9H2,1H3,(H4,14,15,16)
InChIKeyMSILSEAASITEGZ-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.26
Rot. Bonds2

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

2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine (PubChem CID 45496564) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine
PubChem CID45496564
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine
SMILESCC(=O)N1CCN(c2ccc(N=C(N)N)cc2)CC1
InChIInChI=1S/C13H19N5O/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15/h2-5H,6-9H2,1H3,(H4,14,15,16)
InChIKeyMSILSEAASITEGZ-UHFFFAOYSA-N
XLogP0.26
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-(N-Propionylaniline)piperidine
CID 259381
Phenampromide
CID 8523
N-(4-Piperidinyl)phenylacetamide
CID 74156
N-Phenyl-1-piperidineacetamide
CID 78402
N-(4-(Diethylamino)phenyl)acetamide
CID 21400
1-[4-(4-Aminophenyl)piperazin-1-yl]ethan-1-one
CID 736269
N-(4-Aminophenyl)-N-methylacetamide
CID 67068
N-Methylfentanyl
CID 527024
1-(4-Phenylpiperazin-1-yl)ethanone
CID 205876
6-Amino-2-(4-phenyl-1-piperazinyl)-4-pyrimidinol
CID 135400065
1-Piperazineacetamide, N-phenyl-
CID 218560
Piperamide
CID 14739

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine (CID 45496564) is 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine is CC(=O)N1CCN(c2ccc(N=C(N)N)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine?
The InChIKey is MSILSEAASITEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15/h2-5H,6-9H2,1H3,(H4,14,15,16).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine?
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine has a molecular weight of 261.33 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine is sourced from PubChem (CID 45496564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).