1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C16H21IN6 — CID 119149105

IUPAC1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccnc1-n1ccnc1C)NCC.I
InChIInChI=1S/C16H20N6.HI/c1-4-8-20-16(17-5-2)21-12-14-7-6-9-19-15(14)22-11-10-18-13(22)3;/h1,6-7,9-11H,5,8,12H2,2-3H3,(H2,17,20,21);1H
InChIKeyBKDWKMLJXPZYIL-UHFFFAOYSA-N
MW424.29 g/mol
LogP1.88
Rot. Bonds5

About 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 119149105) has the molecular formula C16H21IN6 and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID119149105
Molecular FormulaC16H21IN6
Molecular Weight424.29 g/mol
Exact Mass424.09
IUPAC Name1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccnc1-n1ccnc1C)NCC.I
InChIInChI=1S/C16H20N6.HI/c1-4-8-20-16(17-5-2)21-12-14-7-6-9-19-15(14)22-11-10-18-13(22)3;/h1,6-7,9-11H,5,8,12H2,2-3H3,(H2,17,20,21);1H
InChIKeyBKDWKMLJXPZYIL-UHFFFAOYSA-N
XLogP1.88
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 119149052
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 119151827
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266778
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850271
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119116062
1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149095
2-methyl-1-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 119116299
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62293470
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 119149105) is 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1cccnc1-n1ccnc1C)NCC.I.
What is the InChIKey of 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is BKDWKMLJXPZYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6.HI/c1-4-8-20-16(17-5-2)21-12-14-7-6-9-19-15(14)22-11-10-18-13(22)3;/h1,6-7,9-11H,5,8,12H2,2-3H3,(H2,17,20,21);1H.
What are the key properties of 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 424.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 119149105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).