tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide

C15H27IN4O2 — CID 111729672

IUPACtert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC#CC/N=C(\NCC)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H26N4O2.HI/c1-6-9-17-13(16-7-2)19-10-8-12(11-19)18-14(20)21-15(3,4)5;/h1,12H,7-11H2,2-5H3,(H,16,17)(H,18,20);1H
InChIKeyKYTMEADFZXXSDJ-UHFFFAOYSA-N
MW422.31 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729672) has the molecular formula C15H27IN4O2 and a molecular weight of 422.31 g/mol. Its IUPAC name is tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111729672
Molecular FormulaC15H27IN4O2
Molecular Weight422.31 g/mol
Exact Mass422.12
IUPAC Nametert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC#CC/N=C(\NCC)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H26N4O2.HI/c1-6-9-17-13(16-7-2)19-10-8-12(11-19)18-14(20)21-15(3,4)5;/h1,12H,7-11H2,2-5H3,(H,16,17)(H,18,20);1H
InChIKeyKYTMEADFZXXSDJ-UHFFFAOYSA-N
XLogP1.80
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
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'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529
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-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730217
tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729069
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728997
tert-butyl N-[1-[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730191
tert-butyl N-[1-[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729672) is tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide is C#CC/N=C(\NCC)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is KYTMEADFZXXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2.HI/c1-6-9-17-13(16-7-2)19-10-8-12(11-19)18-14(20)21-15(3,4)5;/h1,12H,7-11H2,2-5H3,(H,16,17)(H,18,20);1H.
What are the key properties of tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 422.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).