tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C17H32IN7O2 — CID 111886020

IUPACtert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H31N7O2.HI/c1-7-9-18-15(21-12-14-23-22-13(2)24(14)6)19-10-8-11-20-16(25)26-17(3,4)5;/h7H,1,8-12H2,2-6H3,(H,20,25)(H2,18,19,21);1H
InChIKeyCSMPXSPWBFCUAC-UHFFFAOYSA-N
MW493.39 g/mol
LogP1.88
Rot. Bonds8

About tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886020) has the molecular formula C17H32IN7O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886020
Molecular FormulaC17H32IN7O2
Molecular Weight493.39 g/mol
Exact Mass493.17
IUPAC Nametert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H31N7O2.HI/c1-7-9-18-15(21-12-14-23-22-13(2)24(14)6)19-10-8-11-20-16(25)26-17(3,4)5;/h7H,1,8-12H2,2-6H3,(H,20,25)(H2,18,19,21);1H
InChIKeyCSMPXSPWBFCUAC-UHFFFAOYSA-N
XLogP1.88
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 51.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-2-methylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111608106
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
CID 111400661
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-prop-2-enylguanidine
CID 111248747
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111576338
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
1-(2,2-diethyl-4-hydroxybutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111716721
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-prop-2-enylguanidine;hydroiodide
CID 111173378
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111394972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886020) is tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is CSMPXSPWBFCUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O2.HI/c1-7-9-18-15(21-12-14-23-22-13(2)24(14)6)19-10-8-11-20-16(25)26-17(3,4)5;/h7H,1,8-12H2,2-6H3,(H,20,25)(H2,18,19,21);1H.
What are the key properties of tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 1.88, 8 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'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).