2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C18H22IN5 — CID 111193565

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCc1ccccn1.I
InChIInChI=1S/C18H21N5.HI/c1-2-20-18(22-11-9-17-8-3-4-10-21-17)23-14-16-7-5-6-15(12-16)13-19;/h3-8,10,12H,2,9,11,14H2,1H3,(H2,20,22,23);1H
InChIKeyKWWULQBCJJVPQD-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.87
Rot. Bonds6

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111193565) has the molecular formula C18H22IN5 and a molecular weight of 435.31 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111193565
Molecular FormulaC18H22IN5
Molecular Weight435.31 g/mol
Exact Mass435.09
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCc1ccccn1.I
InChIInChI=1S/C18H21N5.HI/c1-2-20-18(22-11-9-17-8-3-4-10-21-17)23-14-16-7-5-6-15(12-16)13-19;/h3-8,10,12H,2,9,11,14H2,1H3,(H2,20,22,23);1H
InChIKeyKWWULQBCJJVPQD-UHFFFAOYSA-N
XLogP2.87
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762470
2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192390
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191622
3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111192760
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191505
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191603
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193149
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111193565) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCCc1ccccn1.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is KWWULQBCJJVPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.HI/c1-2-20-18(22-11-9-17-8-3-4-10-21-17)23-14-16-7-5-6-15(12-16)13-19;/h3-8,10,12H,2,9,11,14H2,1H3,(H2,20,22,23);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111193565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).