4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide

C38H48N8S — CID 67871665

IUPAC4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide
SMILESCCN1CCN(/C(N)=N/c2ccccc2-c2ccccc2)CC1.CSc1ccc(/N=C(\N)N2CCN(C)CC2)c(-c2ccccc2)c1
InChIInChI=1S/C19H24N4S.C19H24N4/c1-22-10-12-23(13-11-22)19(20)21-18-9-8-16(24-2)14-17(18)15-6-4-3-5-7-15;1-2-22-12-14-23(15-13-22)19(20)21-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-9,14H,10-13H2,1-2H3,(H2,20,21);3-11H,2,12-15H2,1H3,(H2,20,21)
InChIKeyAKSOMHAZLLPPKN-UHFFFAOYSA-N
MW648.93 g/mol
LogP6.21
Rot. Bonds6

About 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide

4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide (PubChem CID 67871665) has the molecular formula C38H48N8S and a molecular weight of 648.93 g/mol. Its IUPAC name is 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide
PubChem CID67871665
Molecular FormulaC38H48N8S
Molecular Weight648.93 g/mol
Exact Mass648.37
IUPAC Name4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide
SMILESCCN1CCN(/C(N)=N/c2ccccc2-c2ccccc2)CC1.CSc1ccc(/N=C(\N)N2CCN(C)CC2)c(-c2ccccc2)c1
InChIInChI=1S/C19H24N4S.C19H24N4/c1-22-10-12-23(13-11-22)19(20)21-18-9-8-16(24-2)14-17(18)15-6-4-3-5-7-15;1-2-22-12-14-23(15-13-22)19(20)21-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-9,14H,10-13H2,1-2H3,(H2,20,21);3-11H,2,12-15H2,1H3,(H2,20,21)
InChIKeyAKSOMHAZLLPPKN-UHFFFAOYSA-N
XLogP6.21
TPSA89.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide?
The IUPAC name of 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide (CID 67871665) is 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide is CCN1CCN(/C(N)=N/c2ccccc2-c2ccccc2)CC1.CSc1ccc(/N=C(\N)N2CCN(C)CC2)c(-c2ccccc2)c1.
What is the InChIKey of 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide?
The InChIKey is AKSOMHAZLLPPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.C19H24N4/c1-22-10-12-23(13-11-22)19(20)21-18-9-8-16(24-2)14-17(18)15-6-4-3-5-7-15;1-2-22-12-14-23(15-13-22)19(20)21-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-9,14H,10-13H2,1-2H3,(H2,20,21);3-11H,2,12-15H2,1H3,(H2,20,21).
What are the key properties of 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide?
4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide has a molecular weight of 648.93 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 67871665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).