tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C20H31FIN5O3 — CID 111729718

IUPACtert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C20H30FN5O3.HI/c1-5-22-18(23-12-17(27)24-15-8-6-14(21)7-9-15)26-11-10-16(13-26)25-19(28)29-20(2,3)4;/h6-9,16H,5,10-13H2,1-4H3,(H,22,23)(H,24,27)(H,25,28);1H
InChIKeyTYKLWRFPMPBQLL-UHFFFAOYSA-N
MW535.40 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729718) has the molecular formula C20H31FIN5O3 and a molecular weight of 535.40 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111729718
Molecular FormulaC20H31FIN5O3
Molecular Weight535.40 g/mol
Exact Mass535.15
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C20H30FN5O3.HI/c1-5-22-18(23-12-17(27)24-15-8-6-14(21)7-9-15)26-11-10-16(13-26)25-19(28)29-20(2,3)4;/h6-9,16H,5,10-13H2,1-4H3,(H,22,23)(H,24,27)(H,25,28);1H
InChIKeyTYKLWRFPMPBQLL-UHFFFAOYSA-N
XLogP2.95
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
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

tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466096
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109443772
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729364
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729718) is tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is TYKLWRFPMPBQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O3.HI/c1-5-22-18(23-12-17(27)24-15-8-6-14(21)7-9-15)26-11-10-16(13-26)25-19(28)29-20(2,3)4;/h6-9,16H,5,10-13H2,1-4H3,(H,22,23)(H,24,27)(H,25,28);1H.
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 535.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).