tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C21H33IN6O2 — CID 111730328

IUPACtert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H32N6O2.HI/c1-15-24-17-8-6-7-9-18(17)27(15)13-11-23-19(22-5)26-12-10-16(14-26)25-20(28)29-21(2,3)4;/h6-9,16H,10-14H2,1-5H3,(H,22,23)(H,25,28);1H
InChIKeySGXPBGRROGKLIK-UHFFFAOYSA-N
MW528.44 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111730328) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111730328
Molecular FormulaC21H33IN6O2
Molecular Weight528.44 g/mol
Exact Mass528.17
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H32N6O2.HI/c1-15-24-17-8-6-7-9-18(17)27(15)13-11-23-19(22-5)26-12-10-16(14-26)25-20(28)29-21(2,3)4;/h6-9,16H,10-14H2,1-5H3,(H,22,23)(H,25,28);1H
InChIKeySGXPBGRROGKLIK-UHFFFAOYSA-N
XLogP3.14
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.14
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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745554
tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 40716679
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
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-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730893
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]carbamate
CID 40716757
tert-butyl N-[1-[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730054
methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255227
tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728816
N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111730328) is tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is C/N=C(/NCCn1c(C)nc2ccccc21)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is SGXPBGRROGKLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-15-24-17-8-6-7-9-18(17)27(15)13-11-23-19(22-5)26-12-10-16(14-26)25-20(28)29-21(2,3)4;/h6-9,16H,10-14H2,1-5H3,(H,22,23)(H,25,28);1H.
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.14, 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'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111730328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).