1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide

C13H29IN4 — CID 111763460

IUPAC1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/CC1CCCN(C)C1)NCC.I
InChIInChI=1S/C13H28N4.HI/c1-4-8-15-13(14-5-2)16-10-12-7-6-9-17(3)11-12;/h12H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyAYPLSTWTJBCMFQ-UHFFFAOYSA-N
MW368.31 g/mol
LogP1.91
Rot. Bonds5

About 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide

1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111763460) has the molecular formula C13H29IN4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111763460
Molecular FormulaC13H29IN4
Molecular Weight368.31 g/mol
Exact Mass368.14
IUPAC Name1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/CC1CCCN(C)C1)NCC.I
InChIInChI=1S/C13H28N4.HI/c1-4-8-15-13(14-5-2)16-10-12-7-6-9-17(3)11-12;/h12H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyAYPLSTWTJBCMFQ-UHFFFAOYSA-N
XLogP1.91
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 51.91
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

1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111761383
1-cyclopropyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111759477
1-ethyl-3-(4-methylcyclohexyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111764347
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416078
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762884
1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 104884773
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111558276
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111766072
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111415532
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188328
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111766155

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide (CID 111763460) is 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N/CC1CCCN(C)C1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is AYPLSTWTJBCMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4.HI/c1-4-8-15-13(14-5-2)16-10-12-7-6-9-17(3)11-12;/h12H,4-11H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide?
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide has a molecular weight of 368.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111763460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).