4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide

C18H25N5O — CID 59690420

IUPAC4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(=N/c2ccccc2C)NC#N)C(C(C)C)C1
InChIInChI=1S/C18H25N5O/c1-13(2)17-11-22(15(4)24)9-10-23(17)18(20-12-19)21-16-8-6-5-7-14(16)3/h5-8,13,17H,9-11H2,1-4H3,(H,20,21)
InChIKeyFJNSRGWYEZCVFQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.24
Rot. Bonds2

About 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide

4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 59690420) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID59690420
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(=N/c2ccccc2C)NC#N)C(C(C)C)C1
InChIInChI=1S/C18H25N5O/c1-13(2)17-11-22(15(4)24)9-10-23(17)18(20-12-19)21-16-8-6-5-7-14(16)3/h5-8,13,17H,9-11H2,1-4H3,(H,20,21)
InChIKeyFJNSRGWYEZCVFQ-UHFFFAOYSA-N
XLogP2.24
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyano-N'-(2-methylphenyl)-3-phenyl-4-(2-phenylacetyl)piperazine-1-carboximidamide
CID 44454979
3-Cyclohexyl-2-(2-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 649300
3-Benzyl-2-(2-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 655009
1-cyclopentyl-2-(2-ethylanilino)-4H-imidazol-5-one;hydrochloride
CID 16192873
4-[2-(1-adamantyl)acetyl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 44455312
3-Cyclohexyl-2-(2,5-dimethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 1454432
N-(2,5-Dimethylphenyl)-2-[4-methyl-2-(4-methylpiperidin-1-YL)-6-oxo-1,6-dihydropyrimidin-1-YL]acetamide
CID 91904058
US10112911, Example 1.10
CID 137529036
6-Benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421404
Piperazine-1,4-dicarboxylic acid benzyl-methyl-amide 4-guanidino-benzylamide
CID 44314474
Piperazine-1,4-dicarboxylic acid ethylamide 4-guanidino-benzylamide
CID 44314743
N-(4-Fluoro-2-methylphenyl)-2-[4-methyl-6-oxo-2-(piperidin-1-YL)-1,6-dihydropyrimidin-1-YL]acetamide
CID 53201691

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (CID 59690420) is 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is CC(=O)N1CCN(/C(=N/c2ccccc2C)NC#N)C(C(C)C)C1.
What is the InChIKey of 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is FJNSRGWYEZCVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13(2)17-11-22(15(4)24)9-10-23(17)18(20-12-19)21-16-8-6-5-7-14(16)3/h5-8,13,17H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 327.43 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).