1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C20H28IN5 — CID 111041222

IUPAC1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccnc(N3CCCCC3)c2)c1.I
InChIInChI=1S/C20H27N5.HI/c1-2-16-7-6-8-18(13-16)24-20(21)23-15-17-9-10-22-19(14-17)25-11-4-3-5-12-25;/h6-10,13-14H,2-5,11-12,15H2,1H3,(H3,21,23,24);1H
InChIKeyJGONTISIFVIEGQ-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.18
Rot. Bonds5

About 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111041222) has the molecular formula C20H28IN5 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111041222
Molecular FormulaC20H28IN5
Molecular Weight465.38 g/mol
Exact Mass465.14
IUPAC Name1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccnc(N3CCCCC3)c2)c1.I
InChIInChI=1S/C20H27N5.HI/c1-2-16-7-6-8-18(13-16)24-20(21)23-15-17-9-10-22-19(14-17)25-11-4-3-5-12-25;/h6-10,13-14H,2-5,11-12,15H2,1H3,(H3,21,23,24);1H
InChIKeyJGONTISIFVIEGQ-UHFFFAOYSA-N
XLogP4.18
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.18
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-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
CID 111061843
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048994
1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041199
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 119118059
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055882
1-cyclohexyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041376
2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720865
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111041222) is 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccnc(N3CCCCC3)c2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is JGONTISIFVIEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5.HI/c1-2-16-7-6-8-18(13-16)24-20(21)23-15-17-9-10-22-19(14-17)25-11-4-3-5-12-25;/h6-10,13-14H,2-5,11-12,15H2,1H3,(H3,21,23,24);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111041222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).