2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

C14H17IN4 — CID 111850341

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccc(C#N)c1)NCC.I
InChIInChI=1S/C14H16N4.HI/c1-3-8-17-14(16-4-2)18-11-13-7-5-6-12(9-13)10-15;/h1,5-7,9H,4,8,11H2,2H3,(H2,16,17,18);1H
InChIKeyNKDYRYPIHOFOPS-UHFFFAOYSA-N
MW368.22 g/mol
LogP1.86
Rot. Bonds4

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111850341) has the molecular formula C14H17IN4 and a molecular weight of 368.22 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111850341
Molecular FormulaC14H17IN4
Molecular Weight368.22 g/mol
Exact Mass368.05
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccc(C#N)c1)NCC.I
InChIInChI=1S/C14H16N4.HI/c1-3-8-17-14(16-4-2)18-11-13-7-5-6-12(9-13)10-15;/h1,5-7,9H,4,8,11H2,2H3,(H2,16,17,18);1H
InChIKeyNKDYRYPIHOFOPS-UHFFFAOYSA-N
XLogP1.86
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850207
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193565
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406590
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848832
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188302

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 111850341) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1cccc(C#N)c1)NCC.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is NKDYRYPIHOFOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4.HI/c1-3-8-17-14(16-4-2)18-11-13-7-5-6-12(9-13)10-15;/h1,5-7,9H,4,8,11H2,2H3,(H2,16,17,18);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 368.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111850341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).