1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H32IN5 — CID 110968185

IUPAC1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C18H31N5.HI/c1-4-19-18(22-13-17-9-5-6-10-20-17)21-12-16(3)23-11-7-8-15(2)14-23;/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H2,19,21,22);1H
InChIKeyQQNPLLKXKLOSML-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.88
Rot. Bonds6

About 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968185) has the molecular formula C18H32IN5 and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968185
Molecular FormulaC18H32IN5
Molecular Weight445.39 g/mol
Exact Mass445.17
IUPAC Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C18H31N5.HI/c1-4-19-18(22-13-17-9-5-6-10-20-17)21-12-16(3)23-11-7-8-15(2)14-23;/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H2,19,21,22);1H
InChIKeyQQNPLLKXKLOSML-UHFFFAOYSA-N
XLogP2.88
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.88
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

1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955287
1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968935
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968466
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377448
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109410744
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968769
1-ethyl-3-(4-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111256893
1-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194343
1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111826221

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968185) is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCC(C)N1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QQNPLLKXKLOSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5.HI/c1-4-19-18(22-13-17-9-5-6-10-20-17)21-12-16(3)23-11-7-8-15(2)14-23;/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).