1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine

C16H27FN4 — CID 111752434

IUPAC1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H27FN4/c1-13(2)8-9-19-16(18)20-10-11-21(3)12-14-4-6-15(17)7-5-14/h4-7,13H,8-12H2,1-3H3,(H3,18,19,20)
InChIKeyXQNRFCMGYCHPOA-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.21
Rot. Bonds8

About 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine

1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine (PubChem CID 111752434) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine
PubChem CID111752434
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H27FN4/c1-13(2)8-9-19-16(18)20-10-11-21(3)12-14-4-6-15(17)7-5-14/h4-7,13H,8-12H2,1-3H3,(H3,18,19,20)
InChIKeyXQNRFCMGYCHPOA-UHFFFAOYSA-N
XLogP2.21
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.21
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-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-propylguanidine;hydroiodide
CID 111752415
2-(cyclobutylmethyl)-1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine
CID 111752418
1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111811893
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine
CID 111096392
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
1-[2-[benzyl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111078755
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-amino-N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]acetamide;dihydrochloride
CID 119896383
2-[2-[benzyl(methyl)amino]ethyl]-1-(2-phenylethyl)guanidine
CID 111078707
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111751267

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine (CID 111752434) is 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine is CC(C)CC/N=C(\N)NCCN(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine?
The InChIKey is XQNRFCMGYCHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-13(2)8-9-19-16(18)20-10-11-21(3)12-14-4-6-15(17)7-5-14/h4-7,13H,8-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine?
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine has a molecular weight of 294.42 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111752434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).