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

C18H30IN7O2 — CID 111887028

IUPACtert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1nnc2ccccn12.I
InChIInChI=1S/C18H29N7O2.HI/c1-18(2,3)27-17(26)22-11-7-10-20-16(19-4)21-12-9-15-24-23-14-8-5-6-13-25(14)15;/h5-6,8,13H,7,9-12H2,1-4H3,(H,22,26)(H2,19,20,21);1H
InChIKeySCMYNUOPSXYZMC-UHFFFAOYSA-N
MW503.39 g/mol
LogP1.97
Rot. Bonds7

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

tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111887028) has the molecular formula C18H30IN7O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111887028
Molecular FormulaC18H30IN7O2
Molecular Weight503.39 g/mol
Exact Mass503.15
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1nnc2ccccn12.I
InChIInChI=1S/C18H29N7O2.HI/c1-18(2,3)27-17(26)22-11-7-10-20-16(19-4)21-12-9-15-24-23-14-8-5-6-13-25(14)15;/h5-6,8,13H,7,9-12H2,1-4H3,(H,22,26)(H2,19,20,21);1H
InChIKeySCMYNUOPSXYZMC-UHFFFAOYSA-N
XLogP1.97
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886225
N-tert-butyl-2-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111385622
2-methyl-1-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111402430
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111373688
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
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
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of 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) is tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1nnc2ccccn12.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is SCMYNUOPSXYZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O2.HI/c1-18(2,3)27-17(26)22-11-7-10-20-16(19-4)21-12-9-15-24-23-14-8-5-6-13-25(14)15;/h5-6,8,13H,7,9-12H2,1-4H3,(H,22,26)(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111887028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).