1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine

C16H27FN4O — CID 111544467

IUPAC1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCOC)cc1F
InChIInChI=1S/C16H27FN4O/c1-5-21(6-2)15-8-7-13(11-14(15)17)12-20-16(18-3)19-9-10-22-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyDKVLGPYNVSLINW-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.98
Rot. Bonds8

About 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 111544467) has the molecular formula C16H27FN4O and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID111544467
Molecular FormulaC16H27FN4O
Molecular Weight310.42 g/mol
Exact Mass310.22
IUPAC Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCOC)cc1F
InChIInChI=1S/C16H27FN4O/c1-5-21(6-2)15-8-7-13(11-14(15)17)12-20-16(18-3)19-9-10-22-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyDKVLGPYNVSLINW-UHFFFAOYSA-N
XLogP1.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111547928
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111833103
1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545002
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111844727
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102
2-[N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]anilino]ethanol
CID 63058478
1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111846547
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544533
N-(2-ethoxyethyl)-N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]aniline
CID 63691377
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941949

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 111544467) is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is CCN(CC)c1ccc(CN/C(=N/C)NCCOC)cc1F.
What is the InChIKey of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is DKVLGPYNVSLINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O/c1-5-21(6-2)15-8-7-13(11-14(15)17)12-20-16(18-3)19-9-10-22-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 310.42 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111544467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).