2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C18H39IN4O — CID 111320123

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C18H38N4O.HI/c1-16(2)14-23-13-9-10-20-17(19-5)21-15-18(3,4)22-11-7-6-8-12-22;/h16H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyLYFNBVFEMQNGHR-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.10
Rot. Bonds9

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111320123) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111320123
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C18H38N4O.HI/c1-16(2)14-23-13-9-10-20-17(19-5)21-15-18(3,4)22-11-7-6-8-12-22;/h16H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyLYFNBVFEMQNGHR-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

2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320148
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401641
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321117
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111497938
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401738
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402496
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111405931

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111320123) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is LYFNBVFEMQNGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-16(2)14-23-13-9-10-20-17(19-5)21-15-18(3,4)22-11-7-6-8-12-22;/h16H,6-15H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-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-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111320123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).