2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride

C13H21ClFN5 — CID 159346485

IUPAC2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N(C)CCc1ccc(F)cc1)N(C)C
InChIInChI=1S/C13H20FN5.ClH/c1-18(2)12(15)17-13(16)19(3)9-8-10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3,(H3,15,16,17);1H
InChIKeyJGAFRJNKELLLRQ-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.53
Rot. Bonds3

About 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride

2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride (PubChem CID 159346485) has the molecular formula C13H21ClFN5 and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride
PubChem CID159346485
Molecular FormulaC13H21ClFN5
Molecular Weight301.80 g/mol
Exact Mass301.15
IUPAC Name2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N(C)CCc1ccc(F)cc1)N(C)C
InChIInChI=1S/C13H20FN5.ClH/c1-18(2)12(15)17-13(16)19(3)9-8-10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3,(H3,15,16,17);1H
InChIKeyJGAFRJNKELLLRQ-UHFFFAOYSA-N
XLogP1.53
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride?
The IUPAC name of 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride (CID 159346485) is 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride is Cl.[H]/N=C(/N=C(N)N(C)CCc1ccc(F)cc1)N(C)C.
What is the InChIKey of 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride?
The InChIKey is JGAFRJNKELLLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN5.ClH/c1-18(2)12(15)17-13(16)19(3)9-8-10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride?
2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride has a molecular weight of 301.80 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride is sourced from PubChem (CID 159346485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).