1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

C23H28FN5O2 — CID 111854252

IUPAC1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C23H28FN5O2/c1-3-25-23(28-14-18-6-9-20(24)16(2)12-18)27-13-17-4-7-19(8-5-17)22(31)29-11-10-26-21(30)15-29/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,26,30)(H2,25,27,28)
InChIKeyUMVKENJQVCONOQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.96
Rot. Bonds6

About 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111854252) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111854252
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C23H28FN5O2/c1-3-25-23(28-14-18-6-9-20(24)16(2)12-18)27-13-17-4-7-19(8-5-17)22(31)29-11-10-26-21(30)15-29/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,26,30)(H2,25,27,28)
InChIKeyUMVKENJQVCONOQ-UHFFFAOYSA-N
XLogP1.96
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473787
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111048691
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110937135
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135381
1-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135380
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111611582
1-ethyl-3-(3-methoxypropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110973146
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111278336
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111692500
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111961462
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372639

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 111854252) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is UMVKENJQVCONOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-3-25-23(28-14-18-6-9-20(24)16(2)12-18)27-13-17-4-7-19(8-5-17)22(31)29-11-10-26-21(30)15-29/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,26,30)(H2,25,27,28).
What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 425.51 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111854252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).