tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C19H31N5O3 — CID 111728943

IUPACtert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCOc1ncccc1CN/C(=N/C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31N5O3/c1-6-26-16-14(8-7-10-21-16)12-22-17(20-5)24-11-9-15(13-24)23-18(25)27-19(2,3)4/h7-8,10,15H,6,9,11-13H2,1-5H3,(H,20,22)(H,23,25)
InChIKeyAHLAEFSYBZAYSC-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.15
Rot. Bonds5

About tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111728943) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111728943
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nametert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCOc1ncccc1CN/C(=N/C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31N5O3/c1-6-26-16-14(8-7-10-21-16)12-22-17(20-5)24-11-9-15(13-24)23-18(25)27-19(2,3)4/h7-8,10,15H,6,9,11-13H2,1-5H3,(H,20,22)(H,23,25)
InChIKeyAHLAEFSYBZAYSC-UHFFFAOYSA-N
XLogP2.15
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.15
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'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728932
tert-butyl N-[1-[N'-methyl-N-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729484
tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729782
N-[(2-ethoxy-3-pyridinyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210891
tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729914
N-[(2-ethoxy-3-pyridinyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144415
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N'-methyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729803
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730045
ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992996
N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725875
tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111728943) is tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is CCOc1ncccc1CN/C(=N/C)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is AHLAEFSYBZAYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-6-26-16-14(8-7-10-21-16)12-22-17(20-5)24-11-9-15(13-24)23-18(25)27-19(2,3)4/h7-8,10,15H,6,9,11-13H2,1-5H3,(H,20,22)(H,23,25).
What are the key properties of tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 2.15, 5 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-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111728943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).