2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H37IN6 — CID 111370938

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H36N6.HI/c1-5-21-20(23-13-9-15-26-14-7-6-10-17(26)2)24-16-18-11-8-12-22-19(18)25(3)4;/h8,11-12,17H,5-7,9-10,13-16H2,1-4H3,(H2,21,23,24);1H
InChIKeyNOPLHUXTOOFAHJ-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.09
Rot. Bonds8

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111370938) has the molecular formula C20H37IN6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111370938
Molecular FormulaC20H37IN6
Molecular Weight488.46 g/mol
Exact Mass488.21
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H36N6.HI/c1-5-21-20(23-13-9-15-26-14-7-6-10-17(26)2)24-16-18-11-8-12-22-19(18)25(3)4;/h8,11-12,17H,5-7,9-10,13-16H2,1-4H3,(H2,21,23,24);1H
InChIKeyNOPLHUXTOOFAHJ-UHFFFAOYSA-N
XLogP3.09
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111370871
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370453
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111969013
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111392144
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278421
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797034
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707982
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255720
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320222
1-ethyl-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971321
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111839222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111370938) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)NCCCN1CCCCC1C.I.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is NOPLHUXTOOFAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.HI/c1-5-21-20(23-13-9-15-26-14-7-6-10-17(26)2)24-16-18-11-8-12-22-19(18)25(3)4;/h8,11-12,17H,5-7,9-10,13-16H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111370938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).