1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

C18H24F3N5O2 — CID 109473787

IUPAC1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCC(F)(F)F
InChIInChI=1S/C18H24F3N5O2/c1-2-22-17(24-8-7-18(19,20)21)25-11-13-3-5-14(6-4-13)16(28)26-10-9-23-15(27)12-26/h3-6H,2,7-12H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyANNWIUMQHGIZAW-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.27
Rot. Bonds6

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

1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473787) has the molecular formula C18H24F3N5O2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473787
Molecular FormulaC18H24F3N5O2
Molecular Weight399.42 g/mol
Exact Mass399.19
IUPAC Name1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCC(F)(F)F
InChIInChI=1S/C18H24F3N5O2/c1-2-22-17(24-8-7-18(19,20)21)25-11-13-3-5-14(6-4-13)16(28)26-10-9-23-15(27)12-26/h3-6H,2,7-12H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyANNWIUMQHGIZAW-UHFFFAOYSA-N
XLogP1.27
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.27
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-(2-phenylethyl)guanidine
CID 111135381
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-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111692500
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372639
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111390987
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111961462
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110937135
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111854252
1-ethyl-3-(2-ethylhexyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111127925

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109473787) is 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ANNWIUMQHGIZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2/c1-2-22-17(24-8-7-18(19,20)21)25-11-13-3-5-14(6-4-13)16(28)26-10-9-23-15(27)12-26/h3-6H,2,7-12H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 399.42 g/mol, XLogP of 1.27, 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-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).