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

C21H41N5O2 — CID 111728997

IUPACtert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCCN1CCCCC1C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H41N5O2/c1-6-22-19(23-12-9-14-25-13-8-7-10-17(25)2)26-15-11-18(16-26)24-20(27)28-21(3,4)5/h17-18H,6-16H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyWKGFQGBRYBOSHJ-UHFFFAOYSA-N
MW395.59 g/mol
LogP2.82
Rot. Bonds6

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

tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111728997) has the molecular formula C21H41N5O2 and a molecular weight of 395.59 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111728997
Molecular FormulaC21H41N5O2
Molecular Weight395.59 g/mol
Exact Mass395.33
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCCN1CCCCC1C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H41N5O2/c1-6-22-19(23-12-9-14-25-13-8-7-10-17(25)2)26-15-11-18(16-26)24-20(27)28-21(3,4)5/h17-18H,6-16H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyWKGFQGBRYBOSHJ-UHFFFAOYSA-N
XLogP2.82
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409
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
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
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'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
4-acetyl-N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 110963597
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'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
4-acetyl-N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110963596
N-ethyl-3-methyl-N'-[4-(2-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111145412
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111728997) is tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CCCN1CCCCC1C)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WKGFQGBRYBOSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O2/c1-6-22-19(23-12-9-14-25-13-8-7-10-17(25)2)26-15-11-18(16-26)24-20(27)28-21(3,4)5/h17-18H,6-16H2,1-5H3,(H,22,23)(H,24,27).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 395.59 g/mol, XLogP of 2.82, 6 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'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111728997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).