1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C17H38IN5O — CID 111652857

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCCC1)NCCN(C)CCCOC.I
InChIInChI=1S/C17H37N5O.HI/c1-4-18-17(19-9-14-21(2)11-8-16-23-3)20-10-15-22-12-6-5-7-13-22;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeyCXSGJBNYROCKPS-UHFFFAOYSA-N
MW455.43 g/mol
LogP1.61
Rot. Bonds11

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111652857) has the molecular formula C17H38IN5O and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111652857
Molecular FormulaC17H38IN5O
Molecular Weight455.43 g/mol
Exact Mass455.21
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCCC1)NCCN(C)CCCOC.I
InChIInChI=1S/C17H37N5O.HI/c1-4-18-17(19-9-14-21(2)11-8-16-23-3)20-10-15-22-12-6-5-7-13-22;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeyCXSGJBNYROCKPS-UHFFFAOYSA-N
XLogP1.61
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 51.61
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-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111653214
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111651500
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111652568
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111652150
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415446
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652578
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
1-ethyl-2-(3-methoxypropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110974029
2-(4-ethoxybutyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652936
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347894
N-ethyl-2-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111651521

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111652857) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCN1CCCCC1)NCCN(C)CCCOC.I.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is CXSGJBNYROCKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O.HI/c1-4-18-17(19-9-14-21(2)11-8-16-23-3)20-10-15-22-12-6-5-7-13-22;/h4-16H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 1.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111652857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).