ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H28FIN4O2 — CID 111829138

IUPACethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C18H27FN4O2.HI/c1-3-20-17(21-11-13-5-9-15(19)10-6-13)22-12-16(14-7-8-14)23-18(24)25-4-2;/h5-6,9-10,14,16H,3-4,7-8,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyFENJRRGMCHJXGA-UHFFFAOYSA-N
MW478.35 g/mol
LogP3.02
Rot. Bonds8

About ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111829138) has the molecular formula C18H28FIN4O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111829138
Molecular FormulaC18H28FIN4O2
Molecular Weight478.35 g/mol
Exact Mass478.12
IUPAC Nameethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C18H27FN4O2.HI/c1-3-20-17(21-11-13-5-9-15(19)10-6-13)22-12-16(14-7-8-14)23-18(24)25-4-2;/h5-6,9-10,14,16H,3-4,7-8,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyFENJRRGMCHJXGA-UHFFFAOYSA-N
XLogP3.02
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111826221
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111830811
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111830153
ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111827290
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001670
ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111829563
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111829138) is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCC(NC(=O)OCC)C1CC1.I.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is FENJRRGMCHJXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2.HI/c1-3-20-17(21-11-13-5-9-15(19)10-6-13)22-12-16(14-7-8-14)23-18(24)25-4-2;/h5-6,9-10,14,16H,3-4,7-8,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 478.35 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111829138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).