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

C22H36N4O4 — CID 110055412

IUPACtert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)C1
InChIInChI=1S/C22H36N4O4/c1-22(2,3)30-21(27)25-17-10-12-26(16-17)20(23-11-9-18-8-6-14-28-18)24-15-19-7-4-5-13-29-19/h6,8,14,17,19H,4-5,7,9-13,15-16H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyQXVVMRSDEMCQIT-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.94
Rot. Bonds6

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

tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 110055412) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID110055412
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Nametert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)C1
InChIInChI=1S/C22H36N4O4/c1-22(2,3)30-21(27)25-17-10-12-26(16-17)20(23-11-9-18-8-6-14-28-18)24-15-19-7-4-5-13-29-19/h6,8,14,17,19H,4-5,7,9-13,15-16H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyQXVVMRSDEMCQIT-UHFFFAOYSA-N
XLogP2.94
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
CID 111730559
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730558
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 110053364
N-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 110057122
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056230
1-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 110059938
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056386
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539216
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 110053521
1-cyclopropyl-N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 110060648
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 110053684
N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide
CID 110059638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 110055412) is tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)C1.
What is the InChIKey of tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QXVVMRSDEMCQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-22(2,3)30-21(27)25-17-10-12-26(16-17)20(23-11-9-18-8-6-14-28-18)24-15-19-7-4-5-13-29-19/h6,8,14,17,19H,4-5,7,9-13,15-16H2,1-3H3,(H,23,24)(H,25,27).
What are the key properties of tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 2.94, 6 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-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 110055412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).