1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

C16H27FN4 — CID 111394961

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCN(C)C(C)C
InChIInChI=1S/C16H27FN4/c1-13(2)21(4)11-10-20-16(18-3)19-9-8-14-6-5-7-15(17)12-14/h5-7,12-13H,8-11H2,1-4H3,(H2,18,19,20)
InChIKeyDMNWADUVWYPFAA-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.87
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (PubChem CID 111394961) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
PubChem CID111394961
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCN(C)C(C)C
InChIInChI=1S/C16H27FN4/c1-13(2)21(4)11-10-20-16(18-3)19-9-8-14-6-5-7-15(17)12-14/h5-7,12-13H,8-11H2,1-4H3,(H2,18,19,20)
InChIKeyDMNWADUVWYPFAA-UHFFFAOYSA-N
XLogP1.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111395602
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111395603
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111214726
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395753
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111177238
1-(2-ethylbutyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111778895
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111396322
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (CID 111394961) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is C/N=C(/NCCc1cccc(F)c1)NCCN(C)C(C)C.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The InChIKey is DMNWADUVWYPFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-13(2)21(4)11-10-20-16(18-3)19-9-8-14-6-5-7-15(17)12-14/h5-7,12-13H,8-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine has a molecular weight of 294.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111394961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).