1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

C15H33IN4O — CID 111759112

IUPAC1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1CC)NCCCOC.I
InChIInChI=1S/C15H32N4O.HI/c1-4-16-15(17-10-8-12-20-3)18-13-14-9-6-7-11-19(14)5-2;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyPBPYLURYMJCNGL-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.07
Rot. Bonds8

About 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111759112) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111759112
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1CC)NCCCOC.I
InChIInChI=1S/C15H32N4O.HI/c1-4-16-15(17-10-8-12-20-3)18-13-14-9-6-7-11-19(14)5-2;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyPBPYLURYMJCNGL-UHFFFAOYSA-N
XLogP2.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111262057
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370675
tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110974142
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415934
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473183
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111575823
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111759112) is 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCCN1CC)NCCCOC.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is PBPYLURYMJCNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-4-16-15(17-10-8-12-20-3)18-13-14-9-6-7-11-19(14)5-2;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111759112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).