2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine

C20H27FN4 — CID 111029394

IUPAC2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C20H27FN4/c1-24(2)19(17-11-8-12-18(21)13-17)15-23-20(25(3)4)22-14-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,22,23)
InChIKeyQGPNKGQMWNSURS-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.14
Rot. Bonds6

About 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine

2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine (PubChem CID 111029394) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
PubChem CID111029394
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C20H27FN4/c1-24(2)19(17-11-8-12-18(21)13-17)15-23-20(25(3)4)22-14-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,22,23)
InChIKeyQGPNKGQMWNSURS-UHFFFAOYSA-N
XLogP3.14
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
CID 30526143
3-(benzylcarbamoylamino)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
CID 24640092
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597638
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbutanamide
CID 30526386
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409232
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-phenylmethanesulfonamide
CID 51249056
2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111600874
3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271917
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938328
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418370
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine (CID 111029394) is 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine?
The InChIKey is QGPNKGQMWNSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c1-24(2)19(17-11-8-12-18(21)13-17)15-23-20(25(3)4)22-14-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,22,23).
What are the key properties of 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine?
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine has a molecular weight of 342.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111029394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).