ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H29FIN5O3 — CID 111163846

IUPACethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCNC(=O)c2ccc(C)c(F)c2)CC1.I
InChIInChI=1S/C19H28FN5O3.HI/c1-4-28-19(27)25-11-9-24(10-12-25)18(21-3)23-8-7-22-17(26)15-6-5-14(2)16(20)13-15;/h5-6,13H,4,7-12H2,1-3H3,(H,21,23)(H,22,26);1H
InChIKeyYWSLPRLGOWNWTC-UHFFFAOYSA-N
MW521.38 g/mol
LogP1.83
Rot. Bonds5

About ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163846) has the molecular formula C19H29FIN5O3 and a molecular weight of 521.38 g/mol. Its IUPAC name is ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163846
Molecular FormulaC19H29FIN5O3
Molecular Weight521.38 g/mol
Exact Mass521.13
IUPAC Nameethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCNC(=O)c2ccc(C)c(F)c2)CC1.I
InChIInChI=1S/C19H28FN5O3.HI/c1-4-28-19(27)25-11-9-24(10-12-25)18(21-3)23-8-7-22-17(26)15-6-5-14(2)16(20)13-15;/h5-6,13H,4,7-12H2,1-3H3,(H,21,23)(H,22,26);1H
InChIKeyYWSLPRLGOWNWTC-UHFFFAOYSA-N
XLogP1.83
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162624
3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
CID 111290371
3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109426327
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 109442463
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981
N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110963951
ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163176
ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163596
ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164556
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111945533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163846) is ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCCNC(=O)c2ccc(C)c(F)c2)CC1.I.
What is the InChIKey of ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is YWSLPRLGOWNWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O3.HI/c1-4-28-19(27)25-11-9-24(10-12-25)18(21-3)23-8-7-22-17(26)15-6-5-14(2)16(20)13-15;/h5-6,13H,4,7-12H2,1-3H3,(H,21,23)(H,22,26);1H.
What are the key properties of ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 521.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).