tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C21H42N6O2 — CID 111730473

IUPACtert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H42N6O2/c1-7-22-19(23-14-17(2)15-26-12-10-25(6)11-13-26)27-9-8-18(16-27)24-20(28)29-21(3,4)5/h17-18H,7-16H2,1-6H3,(H,22,23)(H,24,28)
InChIKeyARIJAEDKJVVLFV-UHFFFAOYSA-N
MW410.61 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730473) has the molecular formula C21H42N6O2 and a molecular weight of 410.61 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730473
Molecular FormulaC21H42N6O2
Molecular Weight410.61 g/mol
Exact Mass410.34
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H42N6O2/c1-7-22-19(23-14-17(2)15-26-12-10-25(6)11-13-26)27-9-8-18(16-27)24-20(28)29-21(3,4)5/h17-18H,7-16H2,1-6H3,(H,22,23)(H,24,28)
InChIKeyARIJAEDKJVVLFV-UHFFFAOYSA-N
XLogP1.43
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 51.43
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-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-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729069
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'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730217
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
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-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409
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-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993333

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730473) is tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ARIJAEDKJVVLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O2/c1-7-22-19(23-14-17(2)15-26-12-10-25(6)11-13-26)27-9-8-18(16-27)24-20(28)29-21(3,4)5/h17-18H,7-16H2,1-6H3,(H,22,23)(H,24,28).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 410.61 g/mol, XLogP of 1.43, 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-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).