ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H31FIN5O2 — CID 111164298

IUPACethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H30FN5O2.HI/c1-5-21-18(24-9-11-25(12-10-24)19(26)27-6-2)22-14-15-7-8-17(23(3)4)16(20)13-15;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,22);1H
InChIKeyQJGNTEZKPKGDAP-UHFFFAOYSA-N
MW507.39 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164298) has the molecular formula C19H31FIN5O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164298
Molecular FormulaC19H31FIN5O2
Molecular Weight507.39 g/mol
Exact Mass507.15
IUPAC Nameethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H30FN5O2.HI/c1-5-21-18(24-9-11-25(12-10-24)19(26)27-6-2)22-14-15-7-8-17(23(3)4)16(20)13-15;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,22);1H
InChIKeyQJGNTEZKPKGDAP-UHFFFAOYSA-N
XLogP2.75
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163302
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163997
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748237
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164502
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164298) is ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is QJGNTEZKPKGDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2.HI/c1-5-21-18(24-9-11-25(12-10-24)19(26)27-6-2)22-14-15-7-8-17(23(3)4)16(20)13-15;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,22);1H.
What are the key properties of ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 507.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).