tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C18H34IN5O3 — CID 111728964

IUPACtert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H33N5O3.HI/c1-5-19-16(20-12-15(24)22-9-6-7-10-22)23-11-8-14(13-23)21-17(25)26-18(2,3)4;/h14H,5-13H2,1-4H3,(H,19,20)(H,21,25);1H
InChIKeyNUNWJMIZJPIDKJ-UHFFFAOYSA-N
MW495.41 g/mol
LogP1.79
Rot. Bonds4

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

tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111728964) has the molecular formula C18H34IN5O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111728964
Molecular FormulaC18H34IN5O3
Molecular Weight495.41 g/mol
Exact Mass495.17
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H33N5O3.HI/c1-5-19-16(20-12-15(24)22-9-6-7-10-22)23-11-8-14(13-23)21-17(25)26-18(2,3)4;/h14H,5-13H2,1-4H3,(H,19,20)(H,21,25);1H
InChIKeyNUNWJMIZJPIDKJ-UHFFFAOYSA-N
XLogP1.79
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
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tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
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'-[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-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729718
tert-butyl N-[1-[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728979
tert-butyl N-[1-[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729659
tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111728964) is tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is NUNWJMIZJPIDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3.HI/c1-5-19-16(20-12-15(24)22-9-6-7-10-22)23-11-8-14(13-23)21-17(25)26-18(2,3)4;/h14H,5-13H2,1-4H3,(H,19,20)(H,21,25);1H.
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 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-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111728964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).