2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide

C17H29IN4 — CID 111036655

IUPAC2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1.I
InChIInChI=1S/C17H28N4.HI/c1-14(2)20-17(18)19-12-15-8-4-5-9-16(15)13-21-10-6-3-7-11-21;/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H3,18,19,20);1H
InChIKeyNZTXEEFCWJQWBF-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.10
Rot. Bonds5

About 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide

2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111036655) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111036655
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1.I
InChIInChI=1S/C17H28N4.HI/c1-14(2)20-17(18)19-12-15-8-4-5-9-16(15)13-21-10-6-3-7-11-21;/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H3,18,19,20);1H
InChIKeyNZTXEEFCWJQWBF-UHFFFAOYSA-N
XLogP3.10
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.10
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'}

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Related Compounds

2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111047170
1-cyclopropyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110914065
1-(3-methylphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036631
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679
1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111036630
2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111824025
2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate
CID 20980716
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111077965
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111802643
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126386
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide (CID 111036655) is 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1.I.
What is the InChIKey of 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is NZTXEEFCWJQWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-14(2)20-17(18)19-12-15-8-4-5-9-16(15)13-21-10-6-3-7-11-21;/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111036655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).