tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C21H31IN6O2 — CID 111729782

IUPACtert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)25-17-9-11-26(14-17)19(22-4)24-13-16-7-5-6-8-18(16)27-12-10-23-15-27;/h5-8,10,12,15,17H,9,11,13-14H2,1-4H3,(H,22,24)(H,25,28);1H
InChIKeyFJMZOYXVEZLSTG-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729782) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111729782
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC Nametert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)25-17-9-11-26(14-17)19(22-4)24-13-16-7-5-6-8-18(16)27-12-10-23-15-27;/h5-8,10,12,15,17H,9,11,13-14H2,1-4H3,(H,22,24)(H,25,28);1H
InChIKeyFJMZOYXVEZLSTG-UHFFFAOYSA-N
XLogP3.16
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728943
tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
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N-[(2-imidazol-1-ylphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144335
tert-butyl N-[1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728932
ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110995019
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730044
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728816
N-[(2-imidazol-1-ylphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739044
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730045

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729782) is tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is C/N=C(/NCc1ccccc1-n1ccnc1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is FJMZOYXVEZLSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)25-17-9-11-26(14-17)19(22-4)24-13-16-7-5-6-8-18(16)27-12-10-23-15-27;/h5-8,10,12,15,17H,9,11,13-14H2,1-4H3,(H,22,24)(H,25,28);1H.
What are the key properties of tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.16, 4 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-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).