1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide

C20H36IN5 — CID 111568758

IUPAC1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1cccc(N(C)C)c1.I
InChIInChI=1S/C20H35N5.HI/c1-5-18-10-6-7-13-25(18)14-12-22-20(21-2)23-16-17-9-8-11-19(15-17)24(3)4;/h8-9,11,15,18H,5-7,10,12-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyYQOUTJNAEIFWRF-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.30
Rot. Bonds7

About 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide

1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111568758) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111568758
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1cccc(N(C)C)c1.I
InChIInChI=1S/C20H35N5.HI/c1-5-18-10-6-7-13-25(18)14-12-22-20(21-2)23-16-17-9-8-11-19(15-17)24(3)4;/h8-9,11,15,18H,5-7,10,12-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyYQOUTJNAEIFWRF-UHFFFAOYSA-N
XLogP3.30
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.30
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-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111568050
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111567883
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111568049
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568351
N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111568142
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111568152
N-benzyl-2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111567572
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111568569
N-cyclopropyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111567623
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568817
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111567635

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111568758) is 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide is CCC1CCCCN1CCN/C(=N\C)NCc1cccc(N(C)C)c1.I.
What is the InChIKey of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YQOUTJNAEIFWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-5-18-10-6-7-13-25(18)14-12-22-20(21-2)23-16-17-9-8-11-19(15-17)24(3)4;/h8-9,11,15,18H,5-7,10,12-14,16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111568758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).