tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

C23H33N5O2 — CID 111729649

IUPACtert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCc1cccc2cccnc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33N5O2/c1-5-24-21(28-15-12-19(16-28)27-22(29)30-23(2,3)4)26-14-11-18-9-6-8-17-10-7-13-25-20(17)18/h6-10,13,19H,5,11-12,14-16H2,1-4H3,(H,24,26)(H,27,29)
InChIKeyNIOZDNXFLSLIDO-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.34
Rot. Bonds5

About tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729649) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729649
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCc1cccc2cccnc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33N5O2/c1-5-24-21(28-15-12-19(16-28)27-22(29)30-23(2,3)4)26-14-11-18-9-6-8-17-10-7-13-25-20(17)18/h6-10,13,19H,5,11-12,14-16H2,1-4H3,(H,24,26)(H,27,29)
InChIKeyNIOZDNXFLSLIDO-UHFFFAOYSA-N
XLogP3.34
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.34
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'}

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729108
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-(2-quinolin-8-ylacetyl)piperidin-4-yl]carbamate
CID 55972152
tert-butyl N-[1-[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679
tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729045
N-ethyl-N'-(2-quinolin-8-ylethyl)pyrrolidine-1-carboximidamide
CID 110956662
tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994476
N-ethyl-4-pyrimidin-2-yl-N'-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111206292
tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728943
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729412
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729649) is tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CCc1cccc2cccnc12)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is NIOZDNXFLSLIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-5-24-21(28-15-12-19(16-28)27-22(29)30-23(2,3)4)26-14-11-18-9-6-8-17-10-7-13-25-20(17)18/h6-10,13,19H,5,11-12,14-16H2,1-4H3,(H,24,26)(H,27,29).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 411.55 g/mol, XLogP of 3.34, 5 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-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).