N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride

C16H25ClFN5 — CID 162311545

IUPACN'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/CCc1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C16H24FN5.ClH/c17-14-7-5-13(6-8-14)9-10-20-15(18)21-16(19)22-11-3-1-2-4-12-22;/h5-8H,1-4,9-12H2,(H4,18,19,20,21);1H
InChIKeyGPRFFNCUDUVQNB-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.30
Rot. Bonds3

About N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride

N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride (PubChem CID 162311545) has the molecular formula C16H25ClFN5 and a molecular weight of 341.86 g/mol. Its IUPAC name is N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride
PubChem CID162311545
Molecular FormulaC16H25ClFN5
Molecular Weight341.86 g/mol
Exact Mass341.18
IUPAC NameN'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/CCc1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C16H24FN5.ClH/c17-14-7-5-13(6-8-14)9-10-20-15(18)21-16(19)22-11-3-1-2-4-12-22;/h5-8H,1-4,9-12H2,(H4,18,19,20,21);1H
InChIKeyGPRFFNCUDUVQNB-UHFFFAOYSA-N
XLogP2.30
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.30
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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Related Compounds

N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
CID 142720634
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[2-(4-chlorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111024810
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
N'-[2-(4-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919526
N'-[N'-[(4-methylphenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513423
N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123594208
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
CID 118466379
N'-[N'-[(4-bromophenyl)methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513636
2-[2-(4-fluorophenyl)ethyl]guanidine
CID 7176009
N'-[N'-(2,4-difluorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426650

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride (CID 162311545) is N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride is Cl.NC(=N/C(N)=N/CCc1ccc(F)cc1)N1CCCCCC1.
What is the InChIKey of N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride?
The InChIKey is GPRFFNCUDUVQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN5.ClH/c17-14-7-5-13(6-8-14)9-10-20-15(18)21-16(19)22-11-3-1-2-4-12-22;/h5-8H,1-4,9-12H2,(H4,18,19,20,21);1H.
What are the key properties of N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride?
N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162311545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).