tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide

C22H30IN7O2 — CID 111760184

IUPACtert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C22H29N7O2.HI/c1-22(2,3)31-21(30)26-17(16-10-6-5-7-11-16)14-24-20(23-4)25-15-19-28-27-18-12-8-9-13-29(18)19;/h5-13,17H,14-15H2,1-4H3,(H,26,30)(H2,23,24,25);1H
InChIKeyHJJKXJZCHZNNTL-UHFFFAOYSA-N
MW551.43 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 111760184) has the molecular formula C22H30IN7O2 and a molecular weight of 551.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID111760184
Molecular FormulaC22H30IN7O2
Molecular Weight551.43 g/mol
Exact Mass551.15
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C22H29N7O2.HI/c1-22(2,3)31-21(30)26-17(16-10-6-5-7-11-16)14-24-20(23-4)25-15-19-28-27-18-12-8-9-13-29(18)19;/h5-13,17H,14-15H2,1-4H3,(H,26,30)(H2,23,24,25);1H
InChIKeyHJJKXJZCHZNNTL-UHFFFAOYSA-N
XLogP3.28
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111762106
tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887028
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111011131
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111015213
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016521
ethyl 4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111013274
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014516
tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
CID 111706437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (CID 111760184) is tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is C/N=C(/NCc1nnc2ccccn12)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is HJJKXJZCHZNNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2.HI/c1-22(2,3)31-21(30)26-17(16-10-6-5-7-11-16)14-24-20(23-4)25-15-19-28-27-18-12-8-9-13-29(18)19;/h5-13,17H,14-15H2,1-4H3,(H,26,30)(H2,23,24,25);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 551.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111760184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).