tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C23H35IN6O2 — CID 111728816

IUPACtert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCCc1nccn1Cc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C23H34N6O2.HI/c1-23(2,3)31-22(30)27-19-11-14-29(17-19)21(24-4)26-12-10-20-25-13-15-28(20)16-18-8-6-5-7-9-18;/h5-9,13,15,19H,10-12,14,16-17H2,1-4H3,(H,24,26)(H,27,30);1H
InChIKeyXRUYIAYCWIVYPR-UHFFFAOYSA-N
MW554.48 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111728816) has the molecular formula C23H35IN6O2 and a molecular weight of 554.48 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111728816
Molecular FormulaC23H35IN6O2
Molecular Weight554.48 g/mol
Exact Mass554.19
IUPAC Nametert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCCc1nccn1Cc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C23H34N6O2.HI/c1-23(2,3)31-22(30)27-19-11-14-29(17-19)21(24-4)26-12-10-20-25-13-15-28(20)16-18-8-6-5-7-9-18;/h5-9,13,15,19H,10-12,14,16-17H2,1-4H3,(H,24,26)(H,27,30);1H
InChIKeyXRUYIAYCWIVYPR-UHFFFAOYSA-N
XLogP3.27
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 53.27
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-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
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tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730044
N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481307
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729214
tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729782
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110987447
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111728816) is tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is C/N=C(/NCCc1nccn1Cc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is XRUYIAYCWIVYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2.HI/c1-23(2,3)31-22(30)27-19-11-14-29(17-19)21(24-4)26-12-10-20-25-13-15-28(20)16-18-8-6-5-7-9-18;/h5-9,13,15,19H,10-12,14,16-17H2,1-4H3,(H,24,26)(H,27,30);1H.
What are the key properties of tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 554.48 g/mol, XLogP of 3.27, 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-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111728816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).