2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C18H39IN4O — CID 111402496

IUPAC2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)N1CCCCC1C.I
InChIInChI=1S/C18H38N4O.HI/c1-15(2)14-23-12-8-10-20-18(19-5)21-13-17(4)22-11-7-6-9-16(22)3;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKYTVRCCUGXXVGI-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.10
Rot. Bonds9

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

2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111402496) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111402496
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)N1CCCCC1C.I
InChIInChI=1S/C18H38N4O.HI/c1-15(2)14-23-12-8-10-20-18(19-5)21-13-17(4)22-11-7-6-9-16(22)3;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKYTVRCCUGXXVGI-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.10
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-(3-methoxypropyl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110973760
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401115
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111056386
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135052
1-(3-ethoxypropyl)-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111836401
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine
CID 110980231
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839210
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111320123
1-cyclopropyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 75511893
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111402496) is 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCC(C)N1CCCCC1C.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is KYTVRCCUGXXVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-15(2)14-23-12-8-10-20-18(19-5)21-13-17(4)22-11-7-6-9-16(22)3;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111402496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).