tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C21H36N4O4 — CID 111730559

IUPACtert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H36N4O4/c1-5-27-14-7-11-22-19(23-12-9-18-8-6-15-28-18)25-13-10-17(16-25)24-20(26)29-21(2,3)4/h6,8,15,17H,5,7,9-14,16H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyBXGZHJZHVDWOOW-UHFFFAOYSA-N
MW408.54 g/mol
LogP2.79
Rot. Bonds9

About tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730559) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730559
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Nametert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H36N4O4/c1-5-27-14-7-11-22-19(23-12-9-18-8-6-15-28-18)25-13-10-17(16-25)24-20(26)29-21(2,3)4/h6,8,15,17H,5,7,9-14,16H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyBXGZHJZHVDWOOW-UHFFFAOYSA-N
XLogP2.79
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730558
tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 110055412
N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111378968
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166558
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 110060790
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301967
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419870
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412165
3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056643
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730559) is tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCOCCC/N=C(\NCCc1ccco1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is BXGZHJZHVDWOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-5-27-14-7-11-22-19(23-12-9-18-8-6-15-28-18)25-13-10-17(16-25)24-20(26)29-21(2,3)4/h6,8,15,17H,5,7,9-14,16H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 408.54 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).