2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide

C21H22ClFN4 — CID 152981948

IUPAC2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide
SMILESCCC1CC(C)=C(/N=C(/N)N=C(N)c2ccccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C21H22ClFN4/c1-3-13-10-12(2)19(17-11-14(23)8-9-15(13)17)26-21(25)27-20(24)16-6-4-5-7-18(16)22/h4-9,11,13H,3,10H2,1-2H3,(H4,24,25,26,27)
InChIKeyUUNYLSCHTTVFDH-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.83
Rot. Bonds3

About 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide

2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide (PubChem CID 152981948) has the molecular formula C21H22ClFN4 and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide
PubChem CID152981948
Molecular FormulaC21H22ClFN4
Molecular Weight384.89 g/mol
Exact Mass384.15
IUPAC Name2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide
SMILESCCC1CC(C)=C(/N=C(/N)N=C(N)c2ccccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C21H22ClFN4/c1-3-13-10-12(2)19(17-11-14(23)8-9-15(13)17)26-21(25)27-20(24)16-6-4-5-7-18(16)22/h4-9,11,13H,3,10H2,1-2H3,(H4,24,25,26,27)
InChIKeyUUNYLSCHTTVFDH-UHFFFAOYSA-N
XLogP4.83
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.83
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

8-Chloro-3-phenyl-3,4-dihydro-isoquinolin-1-ylamine
CID 18785879
8-Chloro-3-(4-fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
CID 18785885
1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine
CID 20242660
N'-[(Z)-[amino-(2-fluorophenyl)methylidene]amino]-2-chloro-6-methylbenzenecarboximidamide
CID 129203777
N'-[(Z)-[amino-(2-chloro-6-methylphenyl)methylidene]amino]-2-fluoro-6-methylbenzenecarboximidamide
CID 129203895
N'-[(Z)-[amino-(2-chloro-6-fluorophenyl)methylidene]amino]-2-fluoro-6-methylbenzenecarboximidamide
CID 129205263
2-(2-chlorophenyl)-N'-(2-fluorophenyl)-N-hydrazinylbenzenecarboximidamide
CID 135227701
3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide
CID 140882461
2-butan-2-yl-N-[1-(2-chlorophenyl)ethenyl]benzenecarboximidoyl fluoride
CID 142253511
2-chloro-4-[(3-fluorophenyl)methyl]-N',5-dimethylbenzenecarboximidamide
CID 153326155
4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide
CID 170449775
N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide
CID 142126853

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide (CID 152981948) is 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide is CCC1CC(C)=C(/N=C(/N)N=C(N)c2ccccc2Cl)c2cc(F)ccc21.
What is the InChIKey of 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide?
The InChIKey is UUNYLSCHTTVFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4/c1-3-13-10-12(2)19(17-11-14(23)8-9-15(13)17)26-21(25)27-20(24)16-6-4-5-7-18(16)22/h4-9,11,13H,3,10H2,1-2H3,(H4,24,25,26,27).
What are the key properties of 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide?
2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide has a molecular weight of 384.89 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide is sourced from PubChem (CID 152981948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).